1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea

C18H30N2OS — CID 142665778

IUPAC1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
SMILESCCCCCCCCNC(=S)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C18H30N2OS/c1-2-3-4-5-6-10-13-19-18(22)20-17(15-21)14-16-11-8-7-9-12-16/h7-9,11-12,17,21H,2-6,10,13-15H2,1H3,(H2,19,20,22)/t17-/m0/s1
InChIKeySGFXMWWLQNXPPZ-KRWDZBQOSA-N
MW322.52 g/mol
LogP3.41
Rot. Bonds11

About 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea

1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea (PubChem CID 142665778) has the molecular formula C18H30N2OS and a molecular weight of 322.52 g/mol. Its IUPAC name is 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea.

Molecular Properties

Compound Name1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
PubChem CID142665778
Molecular FormulaC18H30N2OS
Molecular Weight322.52 g/mol
Exact Mass322.21
IUPAC Name1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
SMILESCCCCCCCCNC(=S)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C18H30N2OS/c1-2-3-4-5-6-10-13-19-18(22)20-17(15-21)14-16-11-8-7-9-12-16/h7-9,11-12,17,21H,2-6,10,13-15H2,1H3,(H2,19,20,22)/t17-/m0/s1
InChIKeySGFXMWWLQNXPPZ-KRWDZBQOSA-N
XLogP3.41
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.52
LogP ≤ 53.41
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

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
2-(heptylamino)-3-phenylpropan-1-ol
CID 63260589
1-benzyl-3-undecylthiourea
CID 19651318
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]octanamide
CID 102673841
N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]heptanamide
CID 42364081
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]hexadecanamide
CID 15667273
bis[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methylidene-octadecylazanium
CID 102393803
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea
CID 86049845
(2R)-3-phenyl-2-(propylamino)propan-1-ol
CID 59859919
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea?
The IUPAC name of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea (CID 142665778) is 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea.
What is the SMILES notation for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea?
The canonical SMILES for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea is CCCCCCCCNC(=S)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea?
The InChIKey is SGFXMWWLQNXPPZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H30N2OS/c1-2-3-4-5-6-10-13-19-18(22)20-17(15-21)14-16-11-8-7-9-12-16/h7-9,11-12,17,21H,2-6,10,13-15H2,1H3,(H2,19,20,22)/t17-/m0/s1.
What are the key properties of 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea?
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea has a molecular weight of 322.52 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea is sourced from PubChem (CID 142665778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).