1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea

C17H20N2OS — CID 904627

IUPAC1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)C(=S)Nc1ccccc1
InChIInChI=1S/C17H20N2OS/c1-13(16(20)14-9-5-3-6-10-14)19(2)17(21)18-15-11-7-4-8-12-15/h3-13,16,20H,1-2H3,(H,18,21)/t13-,16-/m0/s1
InChIKeyAZVZKKUWPINSTE-BBRMVZONSA-N
MW300.43 g/mol
LogP3.44
Rot. Bonds4

About 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea

1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea (PubChem CID 904627) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea
PubChem CID904627
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)C(=S)Nc1ccccc1
InChIInChI=1S/C17H20N2OS/c1-13(16(20)14-9-5-3-6-10-14)19(2)17(21)18-15-11-7-4-8-12-15/h3-13,16,20H,1-2H3,(H,18,21)/t13-,16-/m0/s1
InChIKeyAZVZKKUWPINSTE-BBRMVZONSA-N
XLogP3.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1,3-Dihydroxy-1-(4-nitrophenyl)propan-2-yl]-3-phenylthiourea
CID 4254738
3-[4-(Ethyl-phenyl-amino)-phenyl]-1-(2-hydroxy-1-methyl-2-phenyl-ethyl)-1-methyl-urea
CID 11732188
3-(4-benzylphenyl)-1-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-1-methylurea
CID 11760542
1-(2-Hydroxy-ethyl)-3-phenyl-1-p-tolyl-thiourea
CID 820136
1-(4-Chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 2917547
(R,S/S,R)-syn-1-(methyl(phenyl)amino)-3-(methylamino)-1-phenylpropan-2-ol
CID 24897268
N-[4-(dimethylamino)phenyl]-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 70689958
1-(2,4-Dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 2918685
3-[2-Hydroxy-2-(4-nitrophenyl)ethyl]-1-phenylthiourea
CID 2831245
2-[[4-(Diethylamino)phenyl]methylamino]-1-phenylpropan-1-ol;hydrochloride
CID 2983160
(R,S/S,R)-syn-3-amino-1-(methyl(phenyl)amino)-1-phenylpropan-2-ol
CID 24897032
(1R,2R)-3-(methylamino)-1-(N-methylanilino)-1-phenylpropan-2-ol
CID 44574884

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea?
The IUPAC name of 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea (CID 904627) is 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea.
What is the SMILES notation for 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea?
The canonical SMILES for 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea is C[C@@H]([C@H](O)c1ccccc1)N(C)C(=S)Nc1ccccc1.
What is the InChIKey of 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea?
The InChIKey is AZVZKKUWPINSTE-BBRMVZONSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13(16(20)14-9-5-3-6-10-14)19(2)17(21)18-15-11-7-4-8-12-15/h3-13,16,20H,1-2H3,(H,18,21)/t13-,16-/m0/s1.
What are the key properties of 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea?
1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea has a molecular weight of 300.43 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea is sourced from PubChem (CID 904627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).