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

C17H19ClN2OS — CID 95045497

IUPAC1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
SMILESCc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C17H19ClN2OS/c1-12-6-3-4-9-16(12)21-11-13(2)19-17(22)20-15-8-5-7-14(18)10-15/h3-10,13H,11H2,1-2H3,(H2,19,20,22)/t13-/m0/s1
InChIKeyXOJMAAPWJWFMGL-ZDUSSCGKSA-N
MW334.87 g/mol
LogP4.40
Rot. Bonds5

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

1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea (PubChem CID 95045497) has the molecular formula C17H19ClN2OS and a molecular weight of 334.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
PubChem CID95045497
Molecular FormulaC17H19ClN2OS
Molecular Weight334.87 g/mol
Exact Mass334.09
IUPAC Name1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
SMILESCc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C17H19ClN2OS/c1-12-6-3-4-9-16(12)21-11-13(2)19-17(22)20-15-8-5-7-14(18)10-15/h3-10,13H,11H2,1-2H3,(H2,19,20,22)/t13-/m0/s1
InChIKeyXOJMAAPWJWFMGL-ZDUSSCGKSA-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-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
1-(4-bromo-3-chlorophenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706550
1-(3-chlorophenyl)-3-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707842
1-[(2R)-1-(2-methylphenoxy)propan-2-yl]-3-(4-methylphenyl)thiourea
CID 99643583
methyl 2-chloro-5-[[(2R)-1-(2-methylphenoxy)propan-2-yl]carbamothioylamino]benzoate
CID 100706696
ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154711
1-(3-chlorophenyl)-3-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100579548
1-(3,5-dichlorophenyl)-3-[1-(2,6-dimethylphenoxy)propan-2-yl]thiourea
CID 3733761
1-(4-methoxyphenyl)-3-[1-(2-methylphenoxy)propan-2-yl]thiourea
CID 47511471
1-(1,3-benzodioxol-5-yl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 100706242
2-(3-chlorophenyl)-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 133199387

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea (CID 95045497) is 1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea is Cc1ccccc1OC[C@H](C)NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea?
The InChIKey is XOJMAAPWJWFMGL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19ClN2OS/c1-12-6-3-4-9-16(12)21-11-13(2)19-17(22)20-15-8-5-7-14(18)10-15/h3-10,13H,11H2,1-2H3,(H2,19,20,22)/t13-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea?
1-(3-chlorophenyl)-3-[(2S)-1-(2-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-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea is sourced from PubChem (CID 95045497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).