N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide

C17H23NS — CID 10901776

IUPACN-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide
SMILESCC(C)C(=S)NC(c1ccccc1)C1C=CCCC1
InChIInChI=1S/C17H23NS/c1-13(2)17(19)18-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3,5-7,9-11,13,15-16H,4,8,12H2,1-2H3,(H,18,19)
InChIKeyMSDUELAKZXJGNO-UHFFFAOYSA-N
MW273.45 g/mol
LogP4.66
Rot. Bonds4

About N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide

N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide (PubChem CID 10901776) has the molecular formula C17H23NS and a molecular weight of 273.45 g/mol. Its IUPAC name is N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide.

Molecular Properties

Compound NameN-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide
PubChem CID10901776
Molecular FormulaC17H23NS
Molecular Weight273.45 g/mol
Exact Mass273.16
IUPAC NameN-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide
SMILESCC(C)C(=S)NC(c1ccccc1)C1C=CCCC1
InChIInChI=1S/C17H23NS/c1-13(2)17(19)18-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3,5-7,9-11,13,15-16H,4,8,12H2,1-2H3,(H,18,19)
InChIKeyMSDUELAKZXJGNO-UHFFFAOYSA-N
XLogP4.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclohex-2-en-1-yl(phenyl)methyl]aniline
CID 177462133
(S)-[(1S)-cyclohex-2-en-1-yl]-phenylmethanol
CID 7057143
N-(1-phenylethyl)cyclohex-2-en-1-amine
CID 103846518
cyclobutane;1-cyclohex-2-en-1-ylbutylbenzene
CID 145163043
[(1R)-cyclohex-2-en-1-yl]methanediol;ethane
CID 143031665
1-[3-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]phenyl]ethanone
CID 164671376
tert-butyl-[(1S)-1-[(1S)-cyclohex-2-en-1-yl]ethoxy]-diphenylsilane
CID 57379185
(S)-[(1S)-cyclopent-2-en-1-yl]-phenylmethanol
CID 129405457
(1S)-N-[(1R)-1-phenylethyl]cyclopent-2-en-1-amine
CID 122395369
(1S,2S)-1,2-bis[(1R)-cyclohex-2-en-1-yl]ethane-1,2-diol
CID 10900215
2-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]pyridine
CID 101487493
1-cyclohexyl-3-(1-phenylethyl)thiourea
CID 2788079

Frequently Asked Questions

What is the IUPAC name of N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide?
The IUPAC name of N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide (CID 10901776) is N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide.
What is the SMILES notation for N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide?
The canonical SMILES for N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide is CC(C)C(=S)NC(c1ccccc1)C1C=CCCC1.
What is the InChIKey of N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide?
The InChIKey is MSDUELAKZXJGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS/c1-13(2)17(19)18-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3,5-7,9-11,13,15-16H,4,8,12H2,1-2H3,(H,18,19).
What are the key properties of N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide?
N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide has a molecular weight of 273.45 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohex-2-en-1-yl(phenyl)methyl]-2-methylpropanethioamide is sourced from PubChem (CID 10901776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).