1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea

C16H17ClN2OS — CID 133217062

IUPAC1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
SMILESCC(COc1ccccc1)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-12(11-20-15-8-3-2-4-9-15)18-16(21)19-14-7-5-6-13(17)10-14/h2-10,12H,11H2,1H3,(H2,18,19,21)
InChIKeyHPWMPGNBLIMLGQ-UHFFFAOYSA-N
MW320.85 g/mol
LogP4.09
Rot. Bonds5

About 1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea

1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea (PubChem CID 133217062) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
PubChem CID133217062
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
SMILESCC(COc1ccccc1)NC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2OS/c1-12(11-20-15-8-3-2-4-9-15)18-16(21)19-14-7-5-6-13(17)10-14/h2-10,12H,11H2,1H3,(H2,18,19,21)
InChIKeyHPWMPGNBLIMLGQ-UHFFFAOYSA-N
XLogP4.09
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 54.09
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-[(2R)-1-(4-methylphenoxy)propan-2-yl]thiourea
CID 100707842
1-(3-chlorophenyl)-3-[(2S)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045497
1-[(2R)-1-phenoxypropan-2-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100750799
1-(1-phenoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 133217068
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(3-methoxyphenyl)thiourea
CID 100579625
methyl 3-[[(2R)-1-phenoxypropan-2-yl]carbamothioylamino]benzoate
CID 100750665
1-[(2R)-1-(4-methylphenoxy)propan-2-yl]-3-phenylthiourea
CID 99997474
1-(3,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750376
1-[(2S)-1-phenoxypropan-2-yl]-3-pyridin-3-ylthiourea
CID 99866154
1-(3-chlorophenyl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154893
1-(3-methoxyphenyl)-3-[(2R)-1-(2-methylphenoxy)propan-2-yl]thiourea
CID 95045491

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea (CID 133217062) is 1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea is CC(COc1ccccc1)NC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea?
The InChIKey is HPWMPGNBLIMLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-12(11-20-15-8-3-2-4-9-15)18-16(21)19-14-7-5-6-13(17)10-14/h2-10,12H,11H2,1H3,(H2,18,19,21).
What are the key properties of 1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea?
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea has a molecular weight of 320.85 g/mol, XLogP of 4.09, 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-(1-phenoxypropan-2-yl)thiourea is sourced from PubChem (CID 133217062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).