N-(1-carbamothioylcycloheptyl)-2-propylpentanamide

C16H30N2OS — CID 82984373

IUPACN-(1-carbamothioylcycloheptyl)-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C16H30N2OS/c1-3-9-13(10-4-2)14(19)18-16(15(17)20)11-7-5-6-8-12-16/h13H,3-12H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyDFMIXXJPWRAFFU-UHFFFAOYSA-N
MW298.50 g/mol
LogP3.70
Rot. Bonds7

About N-(1-carbamothioylcycloheptyl)-2-propylpentanamide

N-(1-carbamothioylcycloheptyl)-2-propylpentanamide (PubChem CID 82984373) has the molecular formula C16H30N2OS and a molecular weight of 298.50 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-2-propylpentanamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-2-propylpentanamide
PubChem CID82984373
Molecular FormulaC16H30N2OS
Molecular Weight298.50 g/mol
Exact Mass298.21
IUPAC NameN-(1-carbamothioylcycloheptyl)-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C16H30N2OS/c1-3-9-13(10-4-2)14(19)18-16(15(17)20)11-7-5-6-8-12-16/h13H,3-12H2,1-2H3,(H2,17,20)(H,18,19)
InChIKeyDFMIXXJPWRAFFU-UHFFFAOYSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 53.70
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 N-(1-carbamothioylcycloheptyl)-2-propylpentanamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-2-propylpentanamide (CID 82984373) is N-(1-carbamothioylcycloheptyl)-2-propylpentanamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-2-propylpentanamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-2-propylpentanamide is CCCC(CCC)C(=O)NC1(C(N)=S)CCCCCC1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-2-propylpentanamide?
The InChIKey is DFMIXXJPWRAFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2OS/c1-3-9-13(10-4-2)14(19)18-16(15(17)20)11-7-5-6-8-12-16/h13H,3-12H2,1-2H3,(H2,17,20)(H,18,19).
What are the key properties of N-(1-carbamothioylcycloheptyl)-2-propylpentanamide?
N-(1-carbamothioylcycloheptyl)-2-propylpentanamide has a molecular weight of 298.50 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-2-propylpentanamide is sourced from PubChem (CID 82984373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).