3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide

C12H13ClN4O2S2 — CID 107808694

IUPAC3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide
SMILESCCn1cnc(S(=O)(=O)Nc2ccc(C(N)=S)cc2Cl)c1
InChIInChI=1S/C12H13ClN4O2S2/c1-2-17-6-11(15-7-17)21(18,19)16-10-4-3-8(12(14)20)5-9(10)13/h3-7,16H,2H2,1H3,(H2,14,20)
InChIKeyHWHXDDRLPVNOFK-UHFFFAOYSA-N
MW344.85 g/mol
LogP1.99
Rot. Bonds5

About 3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide

3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide (PubChem CID 107808694) has the molecular formula C12H13ClN4O2S2 and a molecular weight of 344.85 g/mol. Its IUPAC name is 3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide
PubChem CID107808694
Molecular FormulaC12H13ClN4O2S2
Molecular Weight344.85 g/mol
Exact Mass344.02
IUPAC Name3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide
SMILESCCn1cnc(S(=O)(=O)Nc2ccc(C(N)=S)cc2Cl)c1
InChIInChI=1S/C12H13ClN4O2S2/c1-2-17-6-11(15-7-17)21(18,19)16-10-4-3-8(12(14)20)5-9(10)13/h3-7,16H,2H2,1H3,(H2,14,20)
InChIKeyHWHXDDRLPVNOFK-UHFFFAOYSA-N
XLogP1.99
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide?
The IUPAC name of 3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide (CID 107808694) is 3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide.
What is the SMILES notation for 3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide?
The canonical SMILES for 3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide is CCn1cnc(S(=O)(=O)Nc2ccc(C(N)=S)cc2Cl)c1.
What is the InChIKey of 3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide?
The InChIKey is HWHXDDRLPVNOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S2/c1-2-17-6-11(15-7-17)21(18,19)16-10-4-3-8(12(14)20)5-9(10)13/h3-7,16H,2H2,1H3,(H2,14,20).
What are the key properties of 3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide?
3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide has a molecular weight of 344.85 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(1-ethylimidazol-4-yl)sulfonylamino]benzenecarbothioamide is sourced from PubChem (CID 107808694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).