1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide

C12H22N2OS2 — CID 63960428

IUPAC1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESCSCCCNC(=O)C1(C(N)=S)CCCCC1
InChIInChI=1S/C12H22N2OS2/c1-17-9-5-8-14-11(15)12(10(13)16)6-3-2-4-7-12/h2-9H2,1H3,(H2,13,16)(H,14,15)
InChIKeyDKJKPGZKDRTPPF-UHFFFAOYSA-N
MW274.45 g/mol
LogP2.09
Rot. Bonds6

About 1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide

1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide (PubChem CID 63960428) has the molecular formula C12H22N2OS2 and a molecular weight of 274.45 g/mol. Its IUPAC name is 1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide
PubChem CID63960428
Molecular FormulaC12H22N2OS2
Molecular Weight274.45 g/mol
Exact Mass274.12
IUPAC Name1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESCSCCCNC(=O)C1(C(N)=S)CCCCC1
InChIInChI=1S/C12H22N2OS2/c1-17-9-5-8-14-11(15)12(10(13)16)6-3-2-4-7-12/h2-9H2,1H3,(H2,13,16)(H,14,15)
InChIKeyDKJKPGZKDRTPPF-UHFFFAOYSA-N
XLogP2.09
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide (CID 63960428) is 1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide is CSCCCNC(=O)C1(C(N)=S)CCCCC1.
What is the InChIKey of 1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
The InChIKey is DKJKPGZKDRTPPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS2/c1-17-9-5-8-14-11(15)12(10(13)16)6-3-2-4-7-12/h2-9H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide?
1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide has a molecular weight of 274.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 63960428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).