3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide

C11H12ClN5S — CID 113412853

IUPAC3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCn2ccnn2)c(Cl)c1
InChIInChI=1S/C11H12ClN5S/c12-9-7-8(11(13)18)1-2-10(9)14-3-5-17-6-4-15-16-17/h1-2,4,6-7,14H,3,5H2,(H2,13,18)
InChIKeyRZPNICATZQYRDM-UHFFFAOYSA-N
MW281.77 g/mol
LogP1.68
Rot. Bonds5

About 3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide

3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide (PubChem CID 113412853) has the molecular formula C11H12ClN5S and a molecular weight of 281.77 g/mol. Its IUPAC name is 3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
PubChem CID113412853
Molecular FormulaC11H12ClN5S
Molecular Weight281.77 g/mol
Exact Mass281.05
IUPAC Name3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCn2ccnn2)c(Cl)c1
InChIInChI=1S/C11H12ClN5S/c12-9-7-8(11(13)18)1-2-10(9)14-3-5-17-6-4-15-16-17/h1-2,4,6-7,14H,3,5H2,(H2,13,18)
InChIKeyRZPNICATZQYRDM-UHFFFAOYSA-N
XLogP1.68
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
2-fluoro-6-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide
CID 113412861
3-chloro-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 63087278
3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 63089105
3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 112669866
4-(2-butoxyethylamino)-3-chlorobenzenecarbothioamide
CID 55182191
methyl 2-(4-carbamothioyl-2-chloroanilino)acetate
CID 63087948
3-chloro-4-[(4-fluorophenyl)methylamino]benzenecarbothioamide
CID 63088439
3-chloro-4-[(4-methyl-3-pyridinyl)methylamino]benzenecarbothioamide
CID 114956238
3-chloro-4-[2-(2-methoxyphenyl)ethylamino]benzenecarbothioamide
CID 106261370
3-chloro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 63088945
3-chloro-4-(thiophen-2-ylmethylamino)benzenecarbothioamide
CID 63086944

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide (CID 113412853) is 3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide is NC(=S)c1ccc(NCCn2ccnn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide?
The InChIKey is RZPNICATZQYRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5S/c12-9-7-8(11(13)18)1-2-10(9)14-3-5-17-6-4-15-16-17/h1-2,4,6-7,14H,3,5H2,(H2,13,18).
What are the key properties of 3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide?
3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide has a molecular weight of 281.77 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-(triazol-1-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 113412853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).