N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide

C17H25NO2S — CID 107034274

IUPACN-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide
SMILESO=C(NCC1(CO)CCCCC1)C(S)Cc1ccccc1
InChIInChI=1S/C17H25NO2S/c19-13-17(9-5-2-6-10-17)12-18-16(20)15(21)11-14-7-3-1-4-8-14/h1,3-4,7-8,15,19,21H,2,5-6,9-13H2,(H,18,20)
InChIKeyBIVLFPKGKYVUAI-UHFFFAOYSA-N
MW307.46 g/mol
LogP2.59
Rot. Bonds6

About N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide

N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide (PubChem CID 107034274) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide
PubChem CID107034274
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC NameN-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide
SMILESO=C(NCC1(CO)CCCCC1)C(S)Cc1ccccc1
InChIInChI=1S/C17H25NO2S/c19-13-17(9-5-2-6-10-17)12-18-16(20)15(21)11-14-7-3-1-4-8-14/h1,3-4,7-8,15,19,21H,2,5-6,9-13H2,(H,18,20)
InChIKeyBIVLFPKGKYVUAI-UHFFFAOYSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-phenylpropanamide
CID 81433594
(2S)-2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-phenylpropanamide
CID 81433068
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2,2-diphenylacetamide
CID 110416741
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-phenylacetamide
CID 110416748
2-[1-[[(2-amino-3-phenylpropanoyl)amino]methyl]cyclohexyl]acetic acid
CID 11507997
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-sulfanylpropanamide
CID 107034279
N-(3-hydroxypropyl)-3-phenyl-2-sulfanylpropanamide
CID 107028408
N-(cyclopropylmethyl)-3-phenyl-2-sulfanylpropanamide
CID 107019674
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylurea
CID 110642330
2-[1-[[[(2S)-2-amino-3-phenylpropanoyl]amino]methyl]cyclobutyl]acetic acid
CID 81164897
(2S)-2-amino-N-[(1-hydroxycyclohexyl)methyl]-3-phenylpropanamide
CID 79004655
N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031176

Frequently Asked Questions

What is the IUPAC name of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide (CID 107034274) is N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide is O=C(NCC1(CO)CCCCC1)C(S)Cc1ccccc1.
What is the InChIKey of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide?
The InChIKey is BIVLFPKGKYVUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c19-13-17(9-5-2-6-10-17)12-18-16(20)15(21)11-14-7-3-1-4-8-14/h1,3-4,7-8,15,19,21H,2,5-6,9-13H2,(H,18,20).
What are the key properties of N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide?
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide has a molecular weight of 307.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(hydroxymethyl)cyclohexyl]methyl]-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107034274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).