1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea

C18H30N2OS — CID 86049845

IUPAC1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)NC(C)C(O)c1ccccc1
InChIInChI=1S/C18H30N2OS/c1-3-4-5-6-7-11-14-19-18(22)20-15(2)17(21)16-12-9-8-10-13-16/h8-10,12-13,15,17,21H,3-7,11,14H2,1-2H3,(H2,19,20,22)
InChIKeyCBWAGNMPMBAIMY-UHFFFAOYSA-N
MW322.52 g/mol
LogP3.93
Rot. Bonds10

About 1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea

1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea (PubChem CID 86049845) has the molecular formula C18H30N2OS and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea.

Molecular Properties

Compound Name1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea
PubChem CID86049845
Molecular FormulaC18H30N2OS
Molecular Weight322.52 g/mol
Exact Mass322.21
IUPAC Name1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)NC(C)C(O)c1ccccc1
InChIInChI=1S/C18H30N2OS/c1-3-4-5-6-7-11-14-19-18(22)20-15(2)17(21)16-12-9-8-10-13-16/h8-10,12-13,15,17,21H,3-7,11,14H2,1-2H3,(H2,19,20,22)
InChIKeyCBWAGNMPMBAIMY-UHFFFAOYSA-N
XLogP3.93
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide
CID 71684357
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]octanamide
CID 101078871
1-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665779
1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 142665776
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665778
1-decyl-3-propan-2-ylthiourea
CID 17268723
N-octyl-N'-[(1R)-1-phenylethyl]oxamide
CID 124544737
1-[(2S)-1-diphenylphosphanyl-3-methylbutan-2-yl]-3-dodecylthiourea
CID 53253494
1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943701
1-benzyl-3-undecylthiourea
CID 19651318
(1S,2R)-2-amino-1-phenylpropan-1-ol;N'-hexylhexanediamide
CID 174827911
(1S,2R)-1-phenyl-2-(propylamino)propan-1-ol
CID 14697423

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea?
The IUPAC name of 1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea (CID 86049845) is 1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea.
What is the SMILES notation for 1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea?
The canonical SMILES for 1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea is CCCCCCCCNC(=S)NC(C)C(O)c1ccccc1.
What is the InChIKey of 1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea?
The InChIKey is CBWAGNMPMBAIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2OS/c1-3-4-5-6-7-11-14-19-18(22)20-15(2)17(21)16-12-9-8-10-13-16/h8-10,12-13,15,17,21H,3-7,11,14H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea?
1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea has a molecular weight of 322.52 g/mol, XLogP of 3.93, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea is sourced from PubChem (CID 86049845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).