1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea

C22H38N2OS — CID 142665776

IUPAC1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea
SMILESCCCCCCCCCCCCNC(=S)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C22H38N2OS/c1-2-3-4-5-6-7-8-9-10-14-17-23-22(26)24-21(19-25)18-20-15-12-11-13-16-20/h11-13,15-16,21,25H,2-10,14,17-19H2,1H3,(H2,23,24,26)/t21-/m1/s1
InChIKeyLWDWLZKJPAOXSJ-OAQYLSRUSA-N
MW378.63 g/mol
LogP4.97
Rot. Bonds15

About 1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea

1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea (PubChem CID 142665776) has the molecular formula C22H38N2OS and a molecular weight of 378.63 g/mol. Its IUPAC name is 1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea.

Molecular Properties

Compound Name1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea
PubChem CID142665776
Molecular FormulaC22H38N2OS
Molecular Weight378.63 g/mol
Exact Mass378.27
IUPAC Name1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea
SMILESCCCCCCCCCCCCNC(=S)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C22H38N2OS/c1-2-3-4-5-6-7-8-9-10-14-17-23-22(26)24-21(19-25)18-20-15-12-11-13-16-20/h11-13,15-16,21,25H,2-10,14,17-19H2,1H3,(H2,23,24,26)/t21-/m1/s1
InChIKeyLWDWLZKJPAOXSJ-OAQYLSRUSA-N
XLogP4.97
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.63
LogP ≤ 54.97
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-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-octylthiourea
CID 142665778
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-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea?
The IUPAC name of 1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea (CID 142665776) is 1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea.
What is the SMILES notation for 1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea?
The canonical SMILES for 1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea is CCCCCCCCCCCCNC(=S)N[C@@H](CO)Cc1ccccc1.
What is the InChIKey of 1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea?
The InChIKey is LWDWLZKJPAOXSJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H38N2OS/c1-2-3-4-5-6-7-8-9-10-14-17-23-22(26)24-21(19-25)18-20-15-12-11-13-16-20/h11-13,15-16,21,25H,2-10,14,17-19H2,1H3,(H2,23,24,26)/t21-/m1/s1.
What are the key properties of 1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea?
1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea has a molecular weight of 378.63 g/mol, XLogP of 4.97, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]thiourea is sourced from PubChem (CID 142665776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).