1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide

C17H24N2OS — CID 115437461

IUPAC1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide
SMILESC=CCSc1ccccc1NC(=O)C1(CN)CCCCC1
InChIInChI=1S/C17H24N2OS/c1-2-12-21-15-9-5-4-8-14(15)19-16(20)17(13-18)10-6-3-7-11-17/h2,4-5,8-9H,1,3,6-7,10-13,18H2,(H,19,20)
InChIKeyAOENVTPQAFVFGF-UHFFFAOYSA-N
MW304.46 g/mol
LogP3.81
Rot. Bonds6

About 1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide

1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide (PubChem CID 115437461) has the molecular formula C17H24N2OS and a molecular weight of 304.46 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide
PubChem CID115437461
Molecular FormulaC17H24N2OS
Molecular Weight304.46 g/mol
Exact Mass304.16
IUPAC Name1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide
SMILESC=CCSc1ccccc1NC(=O)C1(CN)CCCCC1
InChIInChI=1S/C17H24N2OS/c1-2-12-21-15-9-5-4-8-14(15)19-16(20)17(13-18)10-6-3-7-11-17/h2,4-5,8-9H,1,3,6-7,10-13,18H2,(H,19,20)
InChIKeyAOENVTPQAFVFGF-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide (CID 115437461) is 1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide is C=CCSc1ccccc1NC(=O)C1(CN)CCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide?
The InChIKey is AOENVTPQAFVFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS/c1-2-12-21-15-9-5-4-8-14(15)19-16(20)17(13-18)10-6-3-7-11-17/h2,4-5,8-9H,1,3,6-7,10-13,18H2,(H,19,20).
What are the key properties of 1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide?
1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide has a molecular weight of 304.46 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(2-prop-2-enylsulfanylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 115437461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).