1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea

C17H19ClN2OS — CID 100707842

IUPAC1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
SMILESCc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H19ClN2OS/c1-12-6-8-16(9-7-12)21-11-13(2)19-17(22)20-15-5-3-4-14(18)10-15/h3-10,13H,11H2,1-2H3,(H2,19,20,22)/t13-/m1/s1
InChIKeyOUZXWNHUZOGNKL-CYBMUJFWSA-N
MW334.87 g/mol
LogP4.40
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea

1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea (PubChem CID 100707842) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
PubChem CID100707842
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
SMILESCc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C17H19ClN2OS/c1-12-6-8-16(9-7-12)21-11-13(2)19-17(22)20-15-5-3-4-14(18)10-15/h3-10,13H,11H2,1-2H3,(H2,19,20,22)/t13-/m1/s1
InChIKeyOUZXWNHUZOGNKL-CYBMUJFWSA-N
XLogP4.40
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 54.40
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-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-(3,4-dimethylphenyl)-3-[1-(4-methylphenoxy)propan-2-yl]thiourea
CID 133154738
1-(3-chloro-4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708208
1-[1-(4-methylphenoxy)propan-2-yl]-3-pyridin-4-ylthiourea
CID 133154726
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
1-(4-methoxyphenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707948
1-(3-fluorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579956
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100708369
1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3733761

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea (CID 100707842) is 1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea is Cc1ccc(OC[C@@H](C)NC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea?
The InChIKey is OUZXWNHUZOGNKL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-12-6-8-16(9-7-12)21-11-13(2)19-17(22)20-15-5-3-4-14(18)10-15/h3-10,13H,11H2,1-2H3,(H2,19,20,22)/t13-/m1/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea?
1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea has a molecular weight of 334.87 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 100707842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).