1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea

C15H12IN3OS — CID 55696785

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
SMILESO=C(NCc1nc2ccccc2s1)Nc1ccc(I)cc1
InChIInChI=1S/C15H12IN3OS/c16-10-5-7-11(8-6-10)18-15(20)17-9-14-19-12-3-1-2-4-13(12)21-14/h1-8H,9H2,(H2,17,18,20)
InChIKeyLDMCBNQBCLRMFO-UHFFFAOYSA-N
MW409.25 g/mol
LogP4.22
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea

1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea (PubChem CID 55696785) has the molecular formula C15H12IN3OS and a molecular weight of 409.25 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
PubChem CID55696785
Molecular FormulaC15H12IN3OS
Molecular Weight409.25 g/mol
Exact Mass408.97
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
SMILESO=C(NCc1nc2ccccc2s1)Nc1ccc(I)cc1
InChIInChI=1S/C15H12IN3OS/c16-10-5-7-11(8-6-10)18-15(20)17-9-14-19-12-3-1-2-4-13(12)21-14/h1-8H,9H2,(H2,17,18,20)
InChIKeyLDMCBNQBCLRMFO-UHFFFAOYSA-N
XLogP4.22
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-ylmethyl)-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 55698261
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-(1,3-benzothiazol-2-ylmethyl)-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695776
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-bromo-2,6-dimethylphenyl)urea
CID 55748105
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
CID 83121596
1-(1,3-benzothiazol-2-ylmethyl)-3-(1-hydroxypropan-2-yl)urea
CID 75415093
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 136554202
1-[2-(1,3-benzothiazol-2-yl)ethyl]-3-naphthalen-2-ylurea
CID 78832241
N-(1,3-benzothiazol-2-ylmethyl)thiophene-2-carboxamide
CID 18110672
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-hydroxypentyl)urea
CID 111337738

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea (CID 55696785) is 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea is O=C(NCc1nc2ccccc2s1)Nc1ccc(I)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea?
The InChIKey is LDMCBNQBCLRMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12IN3OS/c16-10-5-7-11(8-6-10)18-15(20)17-9-14-19-12-3-1-2-4-13(12)21-14/h1-8H,9H2,(H2,17,18,20).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea?
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea has a molecular weight of 409.25 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea is sourced from PubChem (CID 55696785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).