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

C18H18N6OS2 — CID 2814541

IUPAC1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
SMILESCn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H18N6OS2/c1-24-16(13-8-4-2-5-9-13)21-23-18(24)27-12-15(25)20-22-17(26)19-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,25)(H2,19,22,26)
InChIKeyLSBJWLIDHBSYRJ-UHFFFAOYSA-N
MW398.52 g/mol
LogP2.59
Rot. Bonds5

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

1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea (PubChem CID 2814541) has the molecular formula C18H18N6OS2 and a molecular weight of 398.52 g/mol. Its IUPAC name is 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
PubChem CID2814541
Molecular FormulaC18H18N6OS2
Molecular Weight398.52 g/mol
Exact Mass398.10
IUPAC Name1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
SMILESCn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccccc1
InChIInChI=1S/C18H18N6OS2/c1-24-16(13-8-4-2-5-9-13)21-23-18(24)27-12-15(25)20-22-17(26)19-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,25)(H2,19,22,26)
InChIKeyLSBJWLIDHBSYRJ-UHFFFAOYSA-N
XLogP2.59
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 52.59
H-Bond Donors ≤ 53
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

N-Phenyl-2-(5-phenyl-2H-(1,2,4)triazol-3-ylsulfanyl)-acetamide
CID 684474
2-[(4,5-diphenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 728570
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
1-[[2-[(4-Methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
CID 2815107
N-tert-Butyl-2-[4-(4-dimethylamino-benzylamino)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 1017363
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
N-(4-Dimethylamino-phenyl)-2-[4-ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 646965
2-[4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 652620
N-[4-(dimethylamino)phenyl]-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665133
5-(hexylthio)-N-methyl-N-phenyl-3-p-tolyl-1H-1,2,4-triazole-1-carboxamide
CID 11327297
N-(3-{2-[5-(4-Methanesulfonylamino-phenyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-phenyl)-propionamide
CID 644936

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea (CID 2814541) is 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea is Cn1c(SCC(=O)NNC(=S)Nc2ccccc2)nnc1-c1ccccc1.
What is the InChIKey of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The InChIKey is LSBJWLIDHBSYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6OS2/c1-24-16(13-8-4-2-5-9-13)21-23-18(24)27-12-15(25)20-22-17(26)19-14-10-6-3-7-11-14/h2-11H,12H2,1H3,(H,20,25)(H2,19,22,26).
What are the key properties of 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea has a molecular weight of 398.52 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 2814541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).