1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide

C11H18N4O2S2 — CID 62061580

IUPAC1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCn1cc(S(=O)(=O)NC2(C(N)=S)CCCCC2)cn1
InChIInChI=1S/C11H18N4O2S2/c1-15-8-9(7-13-15)19(16,17)14-11(10(12)18)5-3-2-4-6-11/h7-8,14H,2-6H2,1H3,(H2,12,18)
InChIKeyMNUNEHMVFCNSNC-UHFFFAOYSA-N
MW302.42 g/mol
LogP0.69
Rot. Bonds4

About 1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide

1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide (PubChem CID 62061580) has the molecular formula C11H18N4O2S2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
PubChem CID62061580
Molecular FormulaC11H18N4O2S2
Molecular Weight302.42 g/mol
Exact Mass302.09
IUPAC Name1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCn1cc(S(=O)(=O)NC2(C(N)=S)CCCCC2)cn1
InChIInChI=1S/C11H18N4O2S2/c1-15-8-9(7-13-15)19(16,17)14-11(10(12)18)5-3-2-4-6-11/h7-8,14H,2-6H2,1H3,(H2,12,18)
InChIKeyMNUNEHMVFCNSNC-UHFFFAOYSA-N
XLogP0.69
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 50.69
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-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The IUPAC name of 1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide (CID 62061580) is 1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The canonical SMILES for 1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide is Cn1cc(S(=O)(=O)NC2(C(N)=S)CCCCC2)cn1.
What is the InChIKey of 1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The InChIKey is MNUNEHMVFCNSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S2/c1-15-8-9(7-13-15)19(16,17)14-11(10(12)18)5-3-2-4-6-11/h7-8,14H,2-6H2,1H3,(H2,12,18).
What are the key properties of 1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide?
1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide has a molecular weight of 302.42 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide is sourced from PubChem (CID 62061580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).