1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide

C39H43BrI6N11O5S5- — CID 161086091

IUPAC1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide
SMILESCC.CCNC(=O)Nc1nc2cc(-c3c[nH]c(=O)s3)ccc2s1.CCNC(=O)Nc1nc2cc(-c3cnc(OC)s3)ccc2s1.CCNC(=O)Nc1nc2cc(Br)ccc2s1.I.II.I[I-]I
InChIInChI=1S/C14H14N4O2S2.C13H12N4O2S2.C10H10BrN3OS.C2H6.I3.I2.HI/c1-3-15-12(19)18-13-17-9-6-8(4-5-10(9)21-13)11-7-16-14(20-2)22-11;1-2-14-11(18)17-12-16-8-5-7(3-4-9(8)20-12)10-6-15-13(19)21-10;1-2-12-9(15)14-10-13-7-5-6(11)3-4-8(7)16-10;1-2;1-3-2;1-2;/h4-7H,3H2,1-2H3,(H2,15,17,18,19);3-6H,2H2,1H3,(H,15,19)(H2,14,16,17,18);3-5H,2H2,1H3,(H2,12,13,14,15);1-2H3;;;1H/q;;;;-1;;
InChIKeyIRRCVVNTDDZRGU-UHFFFAOYSA-N
MW1747.51 g/mol
LogP11.82
Rot. Bonds9

About 1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide

1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide (PubChem CID 161086091) has the molecular formula C39H43BrI6N11O5S5- and a molecular weight of 1747.51 g/mol. Its IUPAC name is 1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide.

Molecular Properties

Compound Name1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide
PubChem CID161086091
Molecular FormulaC39H43BrI6N11O5S5-
Molecular Weight1747.51 g/mol
Exact Mass1745.55
IUPAC Name1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide
SMILESCC.CCNC(=O)Nc1nc2cc(-c3c[nH]c(=O)s3)ccc2s1.CCNC(=O)Nc1nc2cc(-c3cnc(OC)s3)ccc2s1.CCNC(=O)Nc1nc2cc(Br)ccc2s1.I.II.I[I-]I
InChIInChI=1S/C14H14N4O2S2.C13H12N4O2S2.C10H10BrN3OS.C2H6.I3.I2.HI/c1-3-15-12(19)18-13-17-9-6-8(4-5-10(9)21-13)11-7-16-14(20-2)22-11;1-2-14-11(18)17-12-16-8-5-7(3-4-9(8)20-12)10-6-15-13(19)21-10;1-2-12-9(15)14-10-13-7-5-6(11)3-4-8(7)16-10;1-2;1-3-2;1-2;/h4-7H,3H2,1-2H3,(H2,15,17,18,19);3-6H,2H2,1H3,(H,15,19)(H2,14,16,17,18);3-5H,2H2,1H3,(H2,12,13,14,15);1-2H3;;;1H/q;;;;-1;;
InChIKeyIRRCVVNTDDZRGU-UHFFFAOYSA-N
XLogP11.82
TPSA217.04 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001747.51
LogP ≤ 511.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide with MolForge

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Related Compounds

1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42633662
1-[6-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-yl]-3-ethylurea
CID 71746161
[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl] trifluoromethanesulfonate
CID 59603077
ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate
CID 87553673
1-ethyl-3-[5-(2-imidazol-1-ylpyrimidin-5-yl)-1,3-benzothiazol-2-yl]urea
CID 42633840
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]-N-ethylpropanamide
CID 54959098
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
N-[(5-bromo-1,3-benzothiazol-2-yl)carbamothioyl]butanamide
CID 46192852
1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35279656
1-ethyl-3-[5-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
CID 71765644
1-(7-bromo-6-methoxy-5-pyrimidin-5-yl-1,3-benzothiazol-2-yl)-3-ethylurea
CID 141332443
methyl 3-[(5-bromo-1,3-benzothiazol-2-yl)amino]propanoate
CID 61295192

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide?
The IUPAC name of 1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide (CID 161086091) is 1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide.
What is the SMILES notation for 1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide?
The canonical SMILES for 1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide is CC.CCNC(=O)Nc1nc2cc(-c3c[nH]c(=O)s3)ccc2s1.CCNC(=O)Nc1nc2cc(-c3cnc(OC)s3)ccc2s1.CCNC(=O)Nc1nc2cc(Br)ccc2s1.I.II.I[I-]I.
What is the InChIKey of 1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide?
The InChIKey is IRRCVVNTDDZRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S2.C13H12N4O2S2.C10H10BrN3OS.C2H6.I3.I2.HI/c1-3-15-12(19)18-13-17-9-6-8(4-5-10(9)21-13)11-7-16-14(20-2)22-11;1-2-14-11(18)17-12-16-8-5-7(3-4-9(8)20-12)10-6-15-13(19)21-10;1-2-12-9(15)14-10-13-7-5-6(11)3-4-8(7)16-10;1-2;1-3-2;1-2;/h4-7H,3H2,1-2H3,(H2,15,17,18,19);3-6H,2H2,1H3,(H,15,19)(H2,14,16,17,18);3-5H,2H2,1H3,(H2,12,13,14,15);1-2H3;;;1H/q;;;;-1;;.
What are the key properties of 1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide?
1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide has a molecular weight of 1747.51 g/mol, XLogP of 11.82, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1,3-benzothiazol-2-yl)-3-ethylurea;ethane;1-ethyl-3-[5-(2-methoxy-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[5-(2-oxo-3H-1,3-thiazol-5-yl)-1,3-benzothiazol-2-yl]urea;molecular iodine;triiodide;hydroiodide is sourced from PubChem (CID 161086091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).