1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide

C17H32N2OS — CID 106023670

IUPAC1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide
SMILESCCCCC(CCC)NC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C17H32N2OS/c1-3-5-11-14(10-4-2)19-16(20)17(15(18)21)12-8-6-7-9-13-17/h14H,3-13H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyZNLNYTXEAJEBAT-UHFFFAOYSA-N
MW312.52 g/mol
LogP4.09
Rot. Bonds8

About 1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide

1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide (PubChem CID 106023670) has the molecular formula C17H32N2OS and a molecular weight of 312.52 g/mol. Its IUPAC name is 1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide
PubChem CID106023670
Molecular FormulaC17H32N2OS
Molecular Weight312.52 g/mol
Exact Mass312.22
IUPAC Name1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide
SMILESCCCCC(CCC)NC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C17H32N2OS/c1-3-5-11-14(10-4-2)19-16(20)17(15(18)21)12-8-6-7-9-13-17/h14H,3-13H2,1-2H3,(H2,18,21)(H,19,20)
InChIKeyZNLNYTXEAJEBAT-UHFFFAOYSA-N
XLogP4.09
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.52
LogP ≤ 54.09
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-octan-4-ylcycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide (CID 106023670) is 1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide is CCCCC(CCC)NC(=O)C1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide?
The InChIKey is ZNLNYTXEAJEBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2OS/c1-3-5-11-14(10-4-2)19-16(20)17(15(18)21)12-8-6-7-9-13-17/h14H,3-13H2,1-2H3,(H2,18,21)(H,19,20).
What are the key properties of 1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide?
1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide has a molecular weight of 312.52 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-octan-4-ylcycloheptane-1-carboxamide is sourced from PubChem (CID 106023670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).