1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea

C18H20N4OS2 — CID 91060813

IUPAC1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
SMILESCCCCCN(C(=O)Nc1ccncc1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C18H20N4OS2/c1-2-3-4-11-22(17(23)20-13-7-9-19-10-8-13)14-5-6-15-16(12-14)25-18(24)21-15/h5-10,12H,2-4,11H2,1H3,(H,21,24)(H,19,20,23)
InChIKeySFNXJNRRIORVAF-UHFFFAOYSA-N
MW372.52 g/mol
LogP5.58
Rot. Bonds6

About 1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea

1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea (PubChem CID 91060813) has the molecular formula C18H20N4OS2 and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
PubChem CID91060813
Molecular FormulaC18H20N4OS2
Molecular Weight372.52 g/mol
Exact Mass372.11
IUPAC Name1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
SMILESCCCCCN(C(=O)Nc1ccncc1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C18H20N4OS2/c1-2-3-4-11-22(17(23)20-13-7-9-19-10-8-13)14-5-6-15-16(12-14)25-18(24)21-15/h5-10,12H,2-4,11H2,1H3,(H,21,24)(H,19,20,23)
InChIKeySFNXJNRRIORVAF-UHFFFAOYSA-N
XLogP5.58
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.52
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-1-(pyridin-4-ylmethyl)-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
CID 141055348
1-phenyl-1-propyl-3-pyridin-4-ylurea
CID 134101956
N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)octadeca-9,12-dienamide
CID 54181411
3-(dimethylamino)-N-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)propanamide
CID 110442464
4-[[hexyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]amino]benzoic acid
CID 22596842
N-hexyl-N-pyridin-4-yloctanamide
CID 102480897
4-[[(cyanoamino)-[ethyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoic acid
CID 88546418
1-[3-(butylcarbamoylamino)propyl]-3-(3,4-dichlorophenyl)-1-(4-fluorophenyl)urea
CID 42704685
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]heptanamide
CID 42726462
2-methyl-N-pyridin-4-yldodecanamide
CID 175060967
ethyl 2-[4-[3-[heptyl(phenylcarbamoyl)amino]phenyl]sulfanylphenyl]acetate
CID 140500747
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]decanamide
CID 42705463

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea (CID 91060813) is 1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea is CCCCCN(C(=O)Nc1ccncc1)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The InChIKey is SFNXJNRRIORVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4OS2/c1-2-3-4-11-22(17(23)20-13-7-9-19-10-8-13)14-5-6-15-16(12-14)25-18(24)21-15/h5-10,12H,2-4,11H2,1H3,(H,21,24)(H,19,20,23).
What are the key properties of 1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea has a molecular weight of 372.52 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-pyridin-4-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 91060813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).