1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea

C17H17N7OS2 — CID 2815107

IUPAC1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
SMILESCn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C17H17N7OS2/c1-24-15(12-7-9-18-10-8-12)21-23-17(24)27-11-14(25)20-22-16(26)19-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,25)(H2,19,22,26)
InChIKeyJBLMFKKPWLHTCD-UHFFFAOYSA-N
MW399.51 g/mol
LogP1.99
Rot. Bonds5

About 1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea

1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea (PubChem CID 2815107) has the molecular formula C17H17N7OS2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
PubChem CID2815107
Molecular FormulaC17H17N7OS2
Molecular Weight399.51 g/mol
Exact Mass399.09
IUPAC Name1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
SMILESCn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C17H17N7OS2/c1-24-15(12-7-9-18-10-8-12)21-23-17(24)27-11-14(25)20-22-16(26)19-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,25)(H2,19,22,26)
InChIKeyJBLMFKKPWLHTCD-UHFFFAOYSA-N
XLogP1.99
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea with MolForge

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Related Compounds

N-(3-chlorophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1122655
N-(2,6-Dimethyl-phenyl)-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-propionamide
CID 3166942
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
N-Phenyl-2-(5-pyridin-4-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 865893
N-phenyl-2-{[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 6461823
N-(2,4-difluorophenyl)-2-{[4-methyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 1265808
N-(2,5-Dimethylphenyl)-2-{[4-ethyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-YL]sulfanyl}acetamide
CID 663112
2-((4-ET-5-(2-Pyridinyl)-4H-1,2,4-triazol-3-YL)thio)-N-(4-methylphenyl)acetamide
CID 1990711
2-(4-Methyl-5-pyridin-4-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 645763
N-(4-Fluorophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-YL)methyl]-4-(2-phenylethyl)-4H-1,2,4-triazol-3-YL}sulfanyl)acetamide
CID 5307605
N-(2,4-dimethylphenyl)-2-{[3-(4-pyridinyl)-1H-1,2,4-triazol-5-yl]sulfanyl}acetamide
CID 854427
2-(5-Pyridin-3-yl-2H-[1,2,4]triazol-3-ylsulfanyl)-N-m-tolyl-acetamide
CID 856100

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea (CID 2815107) is 1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea is Cn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of 1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The InChIKey is JBLMFKKPWLHTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7OS2/c1-24-15(12-7-9-18-10-8-12)21-23-17(24)27-11-14(25)20-22-16(26)19-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,25)(H2,19,22,26).
What are the key properties of 1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea has a molecular weight of 399.51 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 2815107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).