1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea

C15H12ClN7S2 — CID 73426408

IUPAC1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea
SMILESS=C(N/N=C\c1ccccc1Cl)Nn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H12ClN7S2/c16-12-4-2-1-3-11(12)9-18-20-14(24)22-23-13(19-21-15(23)25)10-5-7-17-8-6-10/h1-9H,(H,21,25)(H2,20,22,24)/b18-9-
InChIKeyZFBHZWSRZMSJEI-NVMNQCDNSA-N
MW389.90 g/mol
LogP3.11
Rot. Bonds4

About 1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea

1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea (PubChem CID 73426408) has the molecular formula C15H12ClN7S2 and a molecular weight of 389.90 g/mol. Its IUPAC name is 1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea
PubChem CID73426408
Molecular FormulaC15H12ClN7S2
Molecular Weight389.90 g/mol
Exact Mass389.03
IUPAC Name1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea
SMILESS=C(N/N=C\c1ccccc1Cl)Nn1c(-c2ccncc2)n[nH]c1=S
InChIInChI=1S/C15H12ClN7S2/c16-12-4-2-1-3-11(12)9-18-20-14(24)22-23-13(19-21-15(23)25)10-5-7-17-8-6-10/h1-9H,(H,21,25)(H2,20,22,24)/b18-9-
InChIKeyZFBHZWSRZMSJEI-NVMNQCDNSA-N
XLogP3.11
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3723066
4-[(2-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)-1H-1,2,4-triazole-5-thione
CID 938333
N-(3-phenyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)pyrazine-2-carboxamide
CID 3003095
4-[(Z)-(2-fluorophenyl)methylideneamino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 5390394
2-[(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)iminomethyl]benzoate
CID 4746046
3-(4-ethoxyphenyl)-4-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
CID 135613283
4-[(E)-(2-chlorophenyl)methylideneamino]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6878978
1-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-(3,4-dichlorophenyl)urea
CID 2121673
4-[[(E)-3-(4-chlorophenyl)prop-2-enyl]amino]-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione
CID 6198711
N-[(Z)-(2-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5391786
phenyl-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methanone
CID 146138374
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea?
The IUPAC name of 1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea (CID 73426408) is 1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea.
What is the SMILES notation for 1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea?
The canonical SMILES for 1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea is S=C(N/N=C\c1ccccc1Cl)Nn1c(-c2ccncc2)n[nH]c1=S.
What is the InChIKey of 1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea?
The InChIKey is ZFBHZWSRZMSJEI-NVMNQCDNSA-N. The full InChI is InChI=1S/C15H12ClN7S2/c16-12-4-2-1-3-11(12)9-18-20-14(24)22-23-13(19-21-15(23)25)10-5-7-17-8-6-10/h1-9H,(H,21,25)(H2,20,22,24)/b18-9-.
What are the key properties of 1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea?
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea has a molecular weight of 389.90 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(2-chlorophenyl)methylideneamino]-3-(3-pyridin-4-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)thiourea is sourced from PubChem (CID 73426408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).