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

C23H21N7OS2 — CID 35581096

IUPAC1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
SMILESO=C(CSc1nnc(Nc2ccccc2)n1-c1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C23H21N7OS2/c31-20(26-28-22(32)25-18-12-6-2-7-13-18)16-33-23-29-27-21(24-17-10-4-1-5-11-17)30(23)19-14-8-3-9-15-19/h1-15H,16H2,(H,24,27)(H,26,31)(H2,25,28,32)
InChIKeyVGBMZBJKJVUZQA-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.12
Rot. Bonds7

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

1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea (PubChem CID 35581096) has the molecular formula C23H21N7OS2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
PubChem CID35581096
Molecular FormulaC23H21N7OS2
Molecular Weight475.60 g/mol
Exact Mass475.12
IUPAC Name1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
SMILESO=C(CSc1nnc(Nc2ccccc2)n1-c1ccccc1)NNC(=S)Nc1ccccc1
InChIInChI=1S/C23H21N7OS2/c31-20(26-28-22(32)25-18-12-6-2-7-13-18)16-33-23-29-27-21(24-17-10-4-1-5-11-17)30(23)19-14-8-3-9-15-19/h1-15H,16H2,(H,24,27)(H,26,31)(H2,25,28,32)
InChIKeyVGBMZBJKJVUZQA-UHFFFAOYSA-N
XLogP4.12
TPSA95.90 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.12
H-Bond Donors ≤ 54
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-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea with MolForge

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Related Compounds

1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 71661031
1-[[2-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-phenylthiourea
CID 3787736
1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 42598009
1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 53242275
2-[(5-ethyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 6458996
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
2-[[5-[2-[5-(2-anilino-2-oxoethyl)sulfanyl-4-phenyl-1,2,4-triazol-3-yl]-1,2-dihydroxyethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 4675792
2-[[5-[(4-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1023267
2-[[5-[(2-chlorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 29463486
2-[[5-(4-aminophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 46269968
N-(3-methylphenyl)-2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2164502
N'-[2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 42411555

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The IUPAC name of 1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea (CID 35581096) is 1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea.
What is the SMILES notation for 1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The canonical SMILES for 1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea is O=C(CSc1nnc(Nc2ccccc2)n1-c1ccccc1)NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
The InChIKey is VGBMZBJKJVUZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS2/c31-20(26-28-22(32)25-18-12-6-2-7-13-18)16-33-23-29-27-21(24-17-10-4-1-5-11-17)30(23)19-14-8-3-9-15-19/h1-15H,16H2,(H,24,27)(H,26,31)(H2,25,28,32).
What are the key properties of 1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea?
1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea has a molecular weight of 475.60 g/mol, XLogP of 4.12, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea is sourced from PubChem (CID 35581096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).