1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea

C17H15N5OS3 — CID 16751114

IUPAC1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea
SMILESNc1c(C(=O)NNC(=S)Nc2ccccc2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C17H15N5OS3/c18-14-13(26-17(25)22(14)12-9-5-2-6-10-12)15(23)20-21-16(24)19-11-7-3-1-4-8-11/h1-10H,18H2,(H,20,23)(H2,19,21,24)
InChIKeyCDSLYAPYGMLZPS-UHFFFAOYSA-N
MW401.54 g/mol
LogP3.48
Rot. Bonds3

About 1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea

1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea (PubChem CID 16751114) has the molecular formula C17H15N5OS3 and a molecular weight of 401.54 g/mol. Its IUPAC name is 1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea
PubChem CID16751114
Molecular FormulaC17H15N5OS3
Molecular Weight401.54 g/mol
Exact Mass401.04
IUPAC Name1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea
SMILESNc1c(C(=O)NNC(=S)Nc2ccccc2)sc(=S)n1-c1ccccc1
InChIInChI=1S/C17H15N5OS3/c18-14-13(26-17(25)22(14)12-9-5-2-6-10-12)15(23)20-21-16(24)19-11-7-3-1-4-8-11/h1-10H,18H2,(H,20,23)(H2,19,21,24)
InChIKeyCDSLYAPYGMLZPS-UHFFFAOYSA-N
XLogP3.48
TPSA84.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-methyl-5-[(phenylcarbamothioylamino)carbamoyl]-1,3-thiazol-2-yl]-3-phenylthiourea
CID 24938319
1-[(4-methylthiadiazole-5-carbonyl)amino]-3-phenylthiourea
CID 57396205
4-amino-3-(2-methylphenyl)-N-(4-methylphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 3656404
4-amino-3-(4-ethylphenyl)-N-[(1R)-1-phenylethyl]-2-sulfanylidene-1,3-thiazole-5-carboxamide
CID 27309239
1-[[(2R,3R)-2,3-dihydroxy-4-oxo-4-[2-(phenylcarbamothioyl)hydrazinyl]butanoyl]amino]-3-phenylthiourea
CID 7096739
1-[(2-chlorobenzoyl)amino]-3-phenylthiourea
CID 720612
1-[[2-(4-bromophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-phenylthiourea
CID 71518917
1-phenyl-3-[(phenylcarbamothioylamino)carbamothioylamino]urea
CID 102154024
N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]acetamide
CID 910312
1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
CID 35581096
1-[(1,3-dimethylpyrazole-4-carbonyl)amino]-3-phenylthiourea
CID 842923
2-methyl-N-[4-[(phenylcarbamothioylamino)carbamoyl]phenyl]propanamide
CID 1263273

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea?
The IUPAC name of 1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea (CID 16751114) is 1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea is Nc1c(C(=O)NNC(=S)Nc2ccccc2)sc(=S)n1-c1ccccc1.
What is the InChIKey of 1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea?
The InChIKey is CDSLYAPYGMLZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5OS3/c18-14-13(26-17(25)22(14)12-9-5-2-6-10-12)15(23)20-21-16(24)19-11-7-3-1-4-8-11/h1-10H,18H2,(H,20,23)(H2,19,21,24).
What are the key properties of 1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea?
1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea has a molecular weight of 401.54 g/mol, XLogP of 3.48, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-amino-3-phenyl-2-sulfanylidene-1,3-thiazole-5-carbonyl)amino]-3-phenylthiourea is sourced from PubChem (CID 16751114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).