1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide

C16H28N2OS — CID 79878078

IUPAC1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide
SMILESCC1(C)CCCC1NC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C16H28N2OS/c1-15(2)9-7-8-12(15)18-14(19)16(13(17)20)10-5-3-4-6-11-16/h12H,3-11H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyZNVZGEUESWYRHM-UHFFFAOYSA-N
MW296.48 g/mol
LogP3.31
Rot. Bonds3

About 1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide

1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide (PubChem CID 79878078) has the molecular formula C16H28N2OS and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide
PubChem CID79878078
Molecular FormulaC16H28N2OS
Molecular Weight296.48 g/mol
Exact Mass296.19
IUPAC Name1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide
SMILESCC1(C)CCCC1NC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C16H28N2OS/c1-15(2)9-7-8-12(15)18-14(19)16(13(17)20)10-5-3-4-6-11-16/h12H,3-11H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyZNVZGEUESWYRHM-UHFFFAOYSA-N
XLogP3.31
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide (CID 79878078) is 1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide is CC1(C)CCCC1NC(=O)C1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide?
The InChIKey is ZNVZGEUESWYRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS/c1-15(2)9-7-8-12(15)18-14(19)16(13(17)20)10-5-3-4-6-11-16/h12H,3-11H2,1-2H3,(H2,17,20)(H,18,19).
What are the key properties of 1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide?
1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide has a molecular weight of 296.48 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,2-dimethylcyclopentyl)cycloheptane-1-carboxamide is sourced from PubChem (CID 79878078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).