1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea

C16H17ClN2OS — CID 2917547

IUPAC1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NCC(O)c1ccccc1
InChIInChI=1S/C16H17ClN2OS/c1-11-9-13(17)7-8-14(11)19-16(21)18-10-15(20)12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H2,18,19,21)
InChIKeyHXQCRQSNOQDWEO-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.67
Rot. Bonds4

About 1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea

1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea (PubChem CID 2917547) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
PubChem CID2917547
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
SMILESCc1cc(Cl)ccc1NC(=S)NCC(O)c1ccccc1
InChIInChI=1S/C16H17ClN2OS/c1-11-9-13(17)7-8-14(11)19-16(21)18-10-15(20)12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H2,18,19,21)
InChIKeyHXQCRQSNOQDWEO-UHFFFAOYSA-N
XLogP3.67
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2S)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-hydroxypropyl]phenyl]-N'-phenylurea
CID 44392223
1-(2,4-Dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 2918685
(1R)-2-[[(2R)-1-anilinopropan-2-yl]amino]-1-(3-chlorophenyl)ethanol
CID 10902809
1-(3-Chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 2917858
N''methyl-[4-(2-{[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino}ethyl)phenyl]-N,N-dimethylsulfamide
CID 10295131
1-(4-Chloro-2-methylphenyl)-3-(2-hydroxyethyl)thiourea
CID 2171247
N-(2-Hydroxy-2-phenylethyl)-N'-phenylthiourea
CID 2873543
1-Piperidinecarbothioamide, N-(4-chlorophenyl)-4-hydroxy-4-phenyl-
CID 3050124
1-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-phenylthiourea
CID 904627
[5-Chloro-2-[2-(diethylamino)ethylamino]phenyl]-(2-fluorophenyl)methanol
CID 12421739
[5-Chloro-2-(cyclopropylmethylamino)phenyl]-phenyl-methanol
CID 112475381
[2-({[Benzylamino]thioxomethyl}amino)phenyl]methan-1-ol
CID 2462690

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea (CID 2917547) is 1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea is Cc1cc(Cl)ccc1NC(=S)NCC(O)c1ccccc1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
The InChIKey is HXQCRQSNOQDWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-11-9-13(17)7-8-14(11)19-16(21)18-10-15(20)12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H2,18,19,21).
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea?
1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea has a molecular weight of 320.85 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea is sourced from PubChem (CID 2917547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).