1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide

C16H28N2O2S — CID 83036674

IUPAC1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide
SMILESCC1(C)CC(NC(=O)C2(C(N)=S)CCCCCC2)CCO1
InChIInChI=1S/C16H28N2O2S/c1-15(2)11-12(7-10-20-15)18-14(19)16(13(17)21)8-5-3-4-6-9-16/h12H,3-11H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyHGJRNXCCVMJGQN-UHFFFAOYSA-N
MW312.48 g/mol
LogP2.69
Rot. Bonds3

About 1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide

1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide (PubChem CID 83036674) has the molecular formula C16H28N2O2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide
PubChem CID83036674
Molecular FormulaC16H28N2O2S
Molecular Weight312.48 g/mol
Exact Mass312.19
IUPAC Name1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide
SMILESCC1(C)CC(NC(=O)C2(C(N)=S)CCCCCC2)CCO1
InChIInChI=1S/C16H28N2O2S/c1-15(2)11-12(7-10-20-15)18-14(19)16(13(17)21)8-5-3-4-6-9-16/h12H,3-11H2,1-2H3,(H2,17,21)(H,18,19)
InChIKeyHGJRNXCCVMJGQN-UHFFFAOYSA-N
XLogP2.69
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 52.69
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-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide (CID 83036674) is 1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide is CC1(C)CC(NC(=O)C2(C(N)=S)CCCCCC2)CCO1.
What is the InChIKey of 1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide?
The InChIKey is HGJRNXCCVMJGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2S/c1-15(2)11-12(7-10-20-15)18-14(19)16(13(17)21)8-5-3-4-6-9-16/h12H,3-11H2,1-2H3,(H2,17,21)(H,18,19).
What are the key properties of 1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide?
1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide has a molecular weight of 312.48 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(2,2-dimethyloxan-4-yl)cycloheptane-1-carboxamide is sourced from PubChem (CID 83036674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).