1-(methanesulfonamido)cycloheptane-1-carbothioamide

C9H18N2O2S2 — CID 61123277

IUPAC1-(methanesulfonamido)cycloheptane-1-carbothioamide
SMILESCS(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C9H18N2O2S2/c1-15(12,13)11-9(8(10)14)6-4-2-3-5-7-9/h11H,2-7H2,1H3,(H2,10,14)
InChIKeyJLMASVONPBUBKQ-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.91
Rot. Bonds3

About 1-(methanesulfonamido)cycloheptane-1-carbothioamide

1-(methanesulfonamido)cycloheptane-1-carbothioamide (PubChem CID 61123277) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 1-(methanesulfonamido)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(methanesulfonamido)cycloheptane-1-carbothioamide
PubChem CID61123277
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name1-(methanesulfonamido)cycloheptane-1-carbothioamide
SMILESCS(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C9H18N2O2S2/c1-15(12,13)11-9(8(10)14)6-4-2-3-5-7-9/h11H,2-7H2,1H3,(H2,10,14)
InChIKeyJLMASVONPBUBKQ-UHFFFAOYSA-N
XLogP0.91
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(Difluoromethylsulfonylamino)cycloheptane-1-carbothioamide
CID 61125071
1-(4,4,4-Trifluorobutylsulfonylamino)cycloheptane-1-carbothioamide
CID 83047649
N-[1-(aminomethyl)cycloheptyl]methanesulfonamide
CID 28940684
N-[(1-aminocycloheptyl)methyl]methanesulfonamide
CID 43598330
N-(1-methylcycloheptyl)methanesulfonamide
CID 53579801
1-(2-Methoxyethylsulfonylamino)cycloheptane-1-carbothioamide
CID 55014068
1-(2-Ethoxyethylsulfonylamino)cycloheptane-1-carbothioamide
CID 55174108
1-(Tert-butylsulfonylamino)cycloheptane-1-carbothioamide
CID 55233816
1-(Tert-butylsulfonylamino)cyclooctane-1-carbothioamide
CID 55234016
1-(Cyclohexylsulfonylamino)cycloheptane-1-carbothioamide
CID 61123082
1-(Dimethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 61123085
1-(Propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123575

Frequently Asked Questions

What is the IUPAC name of 1-(methanesulfonamido)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(methanesulfonamido)cycloheptane-1-carbothioamide (CID 61123277) is 1-(methanesulfonamido)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(methanesulfonamido)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(methanesulfonamido)cycloheptane-1-carbothioamide is CS(=O)(=O)NC1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-(methanesulfonamido)cycloheptane-1-carbothioamide?
The InChIKey is JLMASVONPBUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-15(12,13)11-9(8(10)14)6-4-2-3-5-7-9/h11H,2-7H2,1H3,(H2,10,14).
What are the key properties of 1-(methanesulfonamido)cycloheptane-1-carbothioamide?
1-(methanesulfonamido)cycloheptane-1-carbothioamide has a molecular weight of 250.39 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methanesulfonamido)cycloheptane-1-carbothioamide is sourced from PubChem (CID 61123277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).