4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide

C12H19N3O2S3 — CID 103414625

IUPAC4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCc1ncc(S(=O)(=O)NC2(C(N)=S)CCC(C)CC2)s1
InChIInChI=1S/C12H19N3O2S3/c1-8-3-5-12(6-4-8,11(13)18)15-20(16,17)10-7-14-9(2)19-10/h7-8,15H,3-6H2,1-2H3,(H2,13,18)
InChIKeyVJPBCZRHYCVTRJ-UHFFFAOYSA-N
MW333.50 g/mol
LogP1.96
Rot. Bonds4

About 4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide

4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide (PubChem CID 103414625) has the molecular formula C12H19N3O2S3 and a molecular weight of 333.50 g/mol. Its IUPAC name is 4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide
PubChem CID103414625
Molecular FormulaC12H19N3O2S3
Molecular Weight333.50 g/mol
Exact Mass333.06
IUPAC Name4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCc1ncc(S(=O)(=O)NC2(C(N)=S)CCC(C)CC2)s1
InChIInChI=1S/C12H19N3O2S3/c1-8-3-5-12(6-4-8,11(13)18)15-20(16,17)10-7-14-9(2)19-10/h7-8,15H,3-6H2,1-2H3,(H2,13,18)
InChIKeyVJPBCZRHYCVTRJ-UHFFFAOYSA-N
XLogP1.96
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 51.96
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 4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The IUPAC name of 4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide (CID 103414625) is 4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide.
What is the SMILES notation for 4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The canonical SMILES for 4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide is Cc1ncc(S(=O)(=O)NC2(C(N)=S)CCC(C)CC2)s1.
What is the InChIKey of 4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The InChIKey is VJPBCZRHYCVTRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S3/c1-8-3-5-12(6-4-8,11(13)18)15-20(16,17)10-7-14-9(2)19-10/h7-8,15H,3-6H2,1-2H3,(H2,13,18).
What are the key properties of 4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide?
4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide has a molecular weight of 333.50 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide is sourced from PubChem (CID 103414625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).