1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide

C16H30N2OS — CID 65043403

IUPAC1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide
SMILESCCC(CC)(CC)NC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C16H30N2OS/c1-4-15(5-2,6-3)18-14(19)16(13(17)20)11-9-7-8-10-12-16/h4-12H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyLJWDQDKKRDBZOB-UHFFFAOYSA-N
MW298.50 g/mol
LogP3.70
Rot. Bonds6

About 1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide

1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide (PubChem CID 65043403) has the molecular formula C16H30N2OS and a molecular weight of 298.50 g/mol. Its IUPAC name is 1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide
PubChem CID65043403
Molecular FormulaC16H30N2OS
Molecular Weight298.50 g/mol
Exact Mass298.21
IUPAC Name1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide
SMILESCCC(CC)(CC)NC(=O)C1(C(N)=S)CCCCCC1
InChIInChI=1S/C16H30N2OS/c1-4-15(5-2,6-3)18-14(19)16(13(17)20)11-9-7-8-10-12-16/h4-12H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyLJWDQDKKRDBZOB-UHFFFAOYSA-N
XLogP3.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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 1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide (CID 65043403) is 1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide is CCC(CC)(CC)NC(=O)C1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide?
The InChIKey is LJWDQDKKRDBZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2OS/c1-4-15(5-2,6-3)18-14(19)16(13(17)20)11-9-7-8-10-12-16/h4-12H2,1-3H3,(H2,17,20)(H,18,19).
What are the key properties of 1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide?
1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide has a molecular weight of 298.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(3-ethylpentan-3-yl)cycloheptane-1-carboxamide is sourced from PubChem (CID 65043403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).