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

C11H17N3O2S3 — CID 103414623

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCc1ncc(S(=O)(=O)NC2(C(N)=S)CCCCC2)s1
InChIInChI=1S/C11H17N3O2S3/c1-8-13-7-9(18-8)19(15,16)14-11(10(12)17)5-3-2-4-6-11/h7,14H,2-6H2,1H3,(H2,12,17)
InChIKeyWITVBUIELNQKSB-UHFFFAOYSA-N
MW319.48 g/mol
LogP1.72
Rot. Bonds4

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

1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide (PubChem CID 103414623) has the molecular formula C11H17N3O2S3 and a molecular weight of 319.48 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide
PubChem CID103414623
Molecular FormulaC11H17N3O2S3
Molecular Weight319.48 g/mol
Exact Mass319.05
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCc1ncc(S(=O)(=O)NC2(C(N)=S)CCCCC2)s1
InChIInChI=1S/C11H17N3O2S3/c1-8-13-7-9(18-8)19(15,16)14-11(10(12)17)5-3-2-4-6-11/h7,14H,2-6H2,1H3,(H2,12,17)
InChIKeyWITVBUIELNQKSB-UHFFFAOYSA-N
XLogP1.72
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 51.72
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 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide (CID 103414623) is 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide is Cc1ncc(S(=O)(=O)NC2(C(N)=S)CCCCC2)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The InChIKey is WITVBUIELNQKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S3/c1-8-13-7-9(18-8)19(15,16)14-11(10(12)17)5-3-2-4-6-11/h7,14H,2-6H2,1H3,(H2,12,17).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide?
1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide has a molecular weight of 319.48 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)sulfonylamino]cyclohexane-1-carbothioamide is sourced from PubChem (CID 103414623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).