cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate

C16H24N2S — CID 8775712

IUPACcyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESC[C@H](/N=C(\N)SCC1CCCCC1)c1ccccc1
InChIInChI=1S/C16H24N2S/c1-13(15-10-6-3-7-11-15)18-16(17)19-12-14-8-4-2-5-9-14/h3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3,(H2,17,18)/t13-/m0/s1
InChIKeyNGFPRJDSMRHUBQ-ZDUSSCGKSA-N
MW276.45 g/mol
LogP4.38
Rot. Bonds4

About cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate

cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate (PubChem CID 8775712) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate.

Molecular Properties

Compound Namecyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
PubChem CID8775712
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Namecyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
SMILESC[C@H](/N=C(\N)SCC1CCCCC1)c1ccccc1
InChIInChI=1S/C16H24N2S/c1-13(15-10-6-3-7-11-15)18-16(17)19-12-14-8-4-2-5-9-14/h3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3,(H2,17,18)/t13-/m0/s1
InChIKeyNGFPRJDSMRHUBQ-ZDUSSCGKSA-N
XLogP4.38
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-propan-2-ylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775714
cyclohexylmethyl N'-methylcarbamimidothioate
CID 130719804
(2-chlorophenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775634
cyclohexylmethyl (2S)-2-phenylpropanoate
CID 134967383
2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775688
2-(cyclohexylmethyl)-N-[(1R)-1-phenylethyl]cyclopentan-1-imine
CID 10708145
N'-[(1S)-1-phenylethyl]ethanimidamide;hydrobromide
CID 25231669
(4,5-dimethoxy-2-methylphenyl)methyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775720
1-[3-(cyclopentylmethylsulfanyl)phenyl]ethanamine
CID 64662332
3-(cyclopentylmethylsulfanyl)-2-phenylpropanimidamide
CID 64535909
2-cycloheptyl-1-phenylethanamine
CID 21261900
2-cyclohexylethyl(2-phenylpropyl)silane
CID 123237972

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The IUPAC name of cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate (CID 8775712) is cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate.
What is the SMILES notation for cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The canonical SMILES for cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate is C[C@H](/N=C(\N)SCC1CCCCC1)c1ccccc1.
What is the InChIKey of cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
The InChIKey is NGFPRJDSMRHUBQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H24N2S/c1-13(15-10-6-3-7-11-15)18-16(17)19-12-14-8-4-2-5-9-14/h3,6-7,10-11,13-14H,2,4-5,8-9,12H2,1H3,(H2,17,18)/t13-/m0/s1.
What are the key properties of cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate?
cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate has a molecular weight of 276.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl N'-[(1S)-1-phenylethyl]carbamimidothioate is sourced from PubChem (CID 8775712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).