3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide

C10H9BrClN5O2S2 — CID 106466568

IUPAC3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C10H9BrClN5O2S2/c1-17-10(8(11)14-16-17)21(18,19)15-7-4-5(9(13)20)2-3-6(7)12/h2-4,15H,1H3,(H2,13,20)
InChIKeyPJTIOXPFQJZNLH-UHFFFAOYSA-N
MW410.71 g/mol
LogP1.67
Rot. Bonds4

About 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide

3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide (PubChem CID 106466568) has the molecular formula C10H9BrClN5O2S2 and a molecular weight of 410.71 g/mol. Its IUPAC name is 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
PubChem CID106466568
Molecular FormulaC10H9BrClN5O2S2
Molecular Weight410.71 g/mol
Exact Mass408.91
IUPAC Name3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide
SMILESCn1nnc(Br)c1S(=O)(=O)Nc1cc(C(N)=S)ccc1Cl
InChIInChI=1S/C10H9BrClN5O2S2/c1-17-10(8(11)14-16-17)21(18,19)15-7-4-5(9(13)20)2-3-6(7)12/h2-4,15H,1H3,(H2,13,20)
InChIKeyPJTIOXPFQJZNLH-UHFFFAOYSA-N
XLogP1.67
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.71
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-3-hydroxybenzoic acid
CID 106465733
4-chloro-3-(sulfamoylamino)benzenecarbothioamide
CID 114959203
4-bromo-2-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]benzoic acid
CID 106465739
5-bromo-N-(2-hydroxy-4-methylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466748
5-bromo-N-(4-bromo-2-ethylphenyl)-3-methyltriazole-4-sulfonamide
CID 106466685
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]benzenecarbothioamide
CID 103414697
3-(tert-butylsulfamoylamino)-4-chlorobenzenecarbothioamide
CID 114808497
4-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-N-methylbenzamide
CID 106467555
N-(3-aminophenyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465418
N-(6-amino-2,3-dimethylphenyl)-5-bromo-3-methyltriazole-4-sulfonamide
CID 106465497
4-[(2-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808728
5-bromo-3-methyl-N-(2,4,6-trifluorophenyl)triazole-4-sulfonamide
CID 106468063

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide?
The IUPAC name of 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide (CID 106466568) is 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide?
The canonical SMILES for 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide is Cn1nnc(Br)c1S(=O)(=O)Nc1cc(C(N)=S)ccc1Cl.
What is the InChIKey of 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide?
The InChIKey is PJTIOXPFQJZNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN5O2S2/c1-17-10(8(11)14-16-17)21(18,19)15-7-4-5(9(13)20)2-3-6(7)12/h2-4,15H,1H3,(H2,13,20).
What are the key properties of 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide?
3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide has a molecular weight of 410.71 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-methyltriazol-4-yl)sulfonylamino]-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 106466568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).