[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea

C15H12ClN5S2 — CID 15357271

IUPAC[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea
SMILESNC(=S)Nc1ccccc1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClN5S2/c16-10-7-5-9(6-8-10)13-19-15(21-20-13)23-12-4-2-1-3-11(12)18-14(17)22/h1-8H,(H3,17,18,22)(H,19,20,21)
InChIKeyWTZWXBNUOHRQDY-UHFFFAOYSA-N
MW361.88 g/mol
LogP3.93
Rot. Bonds4

About [2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea

[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea (PubChem CID 15357271) has the molecular formula C15H12ClN5S2 and a molecular weight of 361.88 g/mol. Its IUPAC name is [2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea.

Molecular Properties

Compound Name[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea
PubChem CID15357271
Molecular FormulaC15H12ClN5S2
Molecular Weight361.88 g/mol
Exact Mass361.02
IUPAC Name[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea
SMILESNC(=S)Nc1ccccc1Sc1n[nH]c(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C15H12ClN5S2/c16-10-7-5-9(6-8-10)13-19-15(21-20-13)23-12-4-2-1-3-11(12)18-14(17)22/h1-8H,(H3,17,18,22)(H,19,20,21)
InChIKeyWTZWXBNUOHRQDY-UHFFFAOYSA-N
XLogP3.93
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea?
The IUPAC name of [2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea (CID 15357271) is [2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea.
What is the SMILES notation for [2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea?
The canonical SMILES for [2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea is NC(=S)Nc1ccccc1Sc1n[nH]c(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea?
The InChIKey is WTZWXBNUOHRQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5S2/c16-10-7-5-9(6-8-10)13-19-15(21-20-13)23-12-4-2-1-3-11(12)18-14(17)22/h1-8H,(H3,17,18,22)(H,19,20,21).
What are the key properties of [2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea?
[2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea has a molecular weight of 361.88 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]phenyl]thiourea is sourced from PubChem (CID 15357271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).