1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide

C12H25N3O2S2 — CID 61454102

IUPAC1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide
SMILESCC(C)N(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C12H25N3O2S2/c1-10(2)15(3)19(16,17)14-12(11(13)18)8-6-4-5-7-9-12/h10,14H,4-9H2,1-3H3,(H2,13,18)
InChIKeyJIEQHPIDLHZCOM-UHFFFAOYSA-N
MW307.48 g/mol
LogP1.54
Rot. Bonds5

About 1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide

1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide (PubChem CID 61454102) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide
PubChem CID61454102
Molecular FormulaC12H25N3O2S2
Molecular Weight307.48 g/mol
Exact Mass307.14
IUPAC Name1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide
SMILESCC(C)N(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C12H25N3O2S2/c1-10(2)15(3)19(16,17)14-12(11(13)18)8-6-4-5-7-9-12/h10,14H,4-9H2,1-3H3,(H2,13,18)
InChIKeyJIEQHPIDLHZCOM-UHFFFAOYSA-N
XLogP1.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide?
The IUPAC name of 1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide (CID 61454102) is 1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide?
The canonical SMILES for 1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide is CC(C)N(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide?
The InChIKey is JIEQHPIDLHZCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-10(2)15(3)19(16,17)14-12(11(13)18)8-6-4-5-7-9-12/h10,14H,4-9H2,1-3H3,(H2,13,18).
What are the key properties of 1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide?
1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide has a molecular weight of 307.48 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide is sourced from PubChem (CID 61454102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).