1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide

C13H22N4O2S2 — CID 61122478

IUPAC1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C13H22N4O2S2/c1-9-11(10(2)16-15-9)21(18,19)17-13(12(14)20)7-5-3-4-6-8-13/h17H,3-8H2,1-2H3,(H2,14,20)(H,15,16)
InChIKeyNHQJVLCASLKTHF-UHFFFAOYSA-N
MW330.48 g/mol
LogP1.68
Rot. Bonds4

About 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide

1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide (PubChem CID 61122478) has the molecular formula C13H22N4O2S2 and a molecular weight of 330.48 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide
PubChem CID61122478
Molecular FormulaC13H22N4O2S2
Molecular Weight330.48 g/mol
Exact Mass330.12
IUPAC Name1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C13H22N4O2S2/c1-9-11(10(2)16-15-9)21(18,19)17-13(12(14)20)7-5-3-4-6-8-13/h17H,3-8H2,1-2H3,(H2,14,20)(H,15,16)
InChIKeyNHQJVLCASLKTHF-UHFFFAOYSA-N
XLogP1.68
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]cyclopentane-1-carbothioamide
CID 62061579
N-[(1-hydroxycycloheptyl)methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 65122316
2-[1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cyclopentyl]acetic acid
CID 64673316
3,5-dimethyl-N-(4-methylpiperidin-4-yl)-1H-pyrazole-4-sulfonamide
CID 114696800
1-(1H-pyrazol-4-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123573
3,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-sulfonamide
CID 60700277
1-[(1-methylpyrazol-4-yl)sulfonylamino]cyclohexane-1-carbothioamide
CID 62061580
1-(sulfamoylamino)cyclopentane-1-carbothioamide
CID 114959145
1-[(4-fluoro-2-methylphenyl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61124068
1-(methylsulfonylmethylsulfonylamino)cyclopentane-1-carbothioamide
CID 82842928
1-[(1-methylimidazol-4-yl)sulfonylamino]cyclopentane-1-carbothioamide
CID 62374453
N-[[1-(aminomethyl)cyclopropyl]methyl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide
CID 113313701

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide?
The IUPAC name of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide (CID 61122478) is 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide?
The canonical SMILES for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide is Cc1n[nH]c(C)c1S(=O)(=O)NC1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide?
The InChIKey is NHQJVLCASLKTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2S2/c1-9-11(10(2)16-15-9)21(18,19)17-13(12(14)20)7-5-3-4-6-8-13/h17H,3-8H2,1-2H3,(H2,14,20)(H,15,16).
What are the key properties of 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide?
1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide has a molecular weight of 330.48 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonylamino]cycloheptane-1-carbothioamide is sourced from PubChem (CID 61122478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).