1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea

C17H15BrN6OS2 — CID 53242275

IUPAC1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
SMILESO=C(CSc1nncn1-c1ccccc1)NNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C17H15BrN6OS2/c18-12-6-8-13(9-7-12)20-16(26)22-21-15(25)10-27-17-23-19-11-24(17)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,21,25)(H2,20,22,26)
InChIKeyXOQFLYDXCRMJOS-UHFFFAOYSA-N
MW463.39 g/mol
LogP3.14
Rot. Bonds5

About 1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea

1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea (PubChem CID 53242275) has the molecular formula C17H15BrN6OS2 and a molecular weight of 463.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
PubChem CID53242275
Molecular FormulaC17H15BrN6OS2
Molecular Weight463.39 g/mol
Exact Mass461.99
IUPAC Name1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
SMILESO=C(CSc1nncn1-c1ccccc1)NNC(=S)Nc1ccc(Br)cc1
InChIInChI=1S/C17H15BrN6OS2/c18-12-6-8-13(9-7-12)20-16(26)22-21-15(25)10-27-17-23-19-11-24(17)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,21,25)(H2,20,22,26)
InChIKeyXOQFLYDXCRMJOS-UHFFFAOYSA-N
XLogP3.14
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.14
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

1-(4-bromophenyl)-3-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 71661031
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(tetrazol-1-yl)phenyl]acetamide
CID 90480631
N-(3,5-dimethylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2573218
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]ethyl]acetamide
CID 16529726
N-(2,3,4,5,6-pentafluorophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2358275
1-[[2-[(5-anilino-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylthiourea
CID 35581096
N-(2-bromo-4-methylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2407115
N-(1,3-benzodioxol-5-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2660032
N-(3,4-diethoxyphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2460546
N-(2-phenylsulfanylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4600275
1-(4-methylphenyl)-3-[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea
CID 42598009
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 17484977

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea (CID 53242275) is 1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea is O=C(CSc1nncn1-c1ccccc1)NNC(=S)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
The InChIKey is XOQFLYDXCRMJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6OS2/c18-12-6-8-13(9-7-12)20-16(26)22-21-15(25)10-27-17-23-19-11-24(17)14-4-2-1-3-5-14/h1-9,11H,10H2,(H,21,25)(H2,20,22,26).
What are the key properties of 1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea?
1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea has a molecular weight of 463.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 53242275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).