1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea

C17H19ClN2S — CID 17283512

IUPAC1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1Cl
InChIInChI=1S/C17H19ClN2S/c1-11(2)13-5-8-14(9-6-13)19-17(21)20-15-7-4-12(3)16(18)10-15/h4-11H,1-3H3,(H2,19,20,21)
InChIKeyRGMJEFSBMQBWET-UHFFFAOYSA-N
MW318.87 g/mol
LogP5.58
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea

1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 17283512) has the molecular formula C17H19ClN2S and a molecular weight of 318.87 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID17283512
Molecular FormulaC17H19ClN2S
Molecular Weight318.87 g/mol
Exact Mass318.10
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1Cl
InChIInChI=1S/C17H19ClN2S/c1-11(2)13-5-8-14(9-6-13)19-17(21)20-15-7-4-12(3)16(18)10-15/h4-11H,1-3H3,(H2,19,20,21)
InChIKeyRGMJEFSBMQBWET-UHFFFAOYSA-N
XLogP5.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.87
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
N-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylanilino)acetamide
CID 109007872
1-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 3941719
1-(2,6-dimethylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 699953
1-(2,5-dichlorophenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17263553
1-[3-[(4-chlorophenyl)sulfamoyl]-4-methylphenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 4025966
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418
1-(3-chloro-4-methylphenyl)-3-(4-fluoro-2-methylphenyl)thiourea
CID 19679918
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea (CID 17283512) is 1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is RGMJEFSBMQBWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2S/c1-11(2)13-5-8-14(9-6-13)19-17(21)20-15-7-4-12(3)16(18)10-15/h4-11H,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea?
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 318.87 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 17283512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).