1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide

C12H20N4O2S2 — CID 62061753

IUPAC1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCc1nc(S(=O)(=O)NC2(C(N)=S)CCCCC2)cn1C
InChIInChI=1S/C12H20N4O2S2/c1-9-14-10(8-16(9)2)20(17,18)15-12(11(13)19)6-4-3-5-7-12/h8,15H,3-7H2,1-2H3,(H2,13,19)
InChIKeyJMKDQBDVPKJZHN-UHFFFAOYSA-N
MW316.45 g/mol
LogP1.00
Rot. Bonds4

About 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide

1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide (PubChem CID 62061753) has the molecular formula C12H20N4O2S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
PubChem CID62061753
Molecular FormulaC12H20N4O2S2
Molecular Weight316.45 g/mol
Exact Mass316.10
IUPAC Name1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCc1nc(S(=O)(=O)NC2(C(N)=S)CCCCC2)cn1C
InChIInChI=1S/C12H20N4O2S2/c1-9-14-10(8-16(9)2)20(17,18)15-12(11(13)19)6-4-3-5-7-12/h8,15H,3-7H2,1-2H3,(H2,13,19)
InChIKeyJMKDQBDVPKJZHN-UHFFFAOYSA-N
XLogP1.00
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 51.00
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

1-[(1-methylimidazol-4-yl)sulfonylamino]cyclopentane-1-carbothioamide
CID 62374453
1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
CID 62061580
2-[1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexyl]acetic acid
CID 64702323
N-(1-cyanocyclopentyl)-1,2-dimethylimidazole-4-sulfonamide
CID 62063500
2-[1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclopentyl]acetic acid
CID 64671759
N-[(1-aminocycloheptyl)methyl]-1,2-dimethylimidazole-4-sulfonamide
CID 62062813
[(1,2-dimethylimidazol-4-yl)sulfonylamino]thiourea
CID 65214168
1-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]cyclopentane-1-carbothioamide
CID 62061579
1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123573
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide
CID 61122478
N-[4-(aminomethyl)oxan-4-yl]-1,2-dimethylimidazole-4-sulfonamide
CID 106297757
1-(pyridin-3-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61125063

Frequently Asked Questions

What is the IUPAC name of 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The IUPAC name of 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide (CID 62061753) is 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The canonical SMILES for 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide is Cc1nc(S(=O)(=O)NC2(C(N)=S)CCCCC2)cn1C.
What is the InChIKey of 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The InChIKey is JMKDQBDVPKJZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2S2/c1-9-14-10(8-16(9)2)20(17,18)15-12(11(13)19)6-4-3-5-7-12/h8,15H,3-7H2,1-2H3,(H2,13,19).
What are the key properties of 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide?
1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide has a molecular weight of 316.45 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,2-dimethylimidazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide is sourced from PubChem (CID 62061753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).