1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea

C17H18Cl2N2S — CID 100672727

IUPAC1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H18Cl2N2S/c1-12-4-9-15(11-16(12)19)21-17(22)20-10-2-3-13-5-7-14(18)8-6-13/h4-9,11H,2-3,10H2,1H3,(H2,20,21,22)
InChIKeyBGSGQONZSIMKNN-UHFFFAOYSA-N
MW353.32 g/mol
LogP5.22
Rot. Bonds5

About 1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea

1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea (PubChem CID 100672727) has the molecular formula C17H18Cl2N2S and a molecular weight of 353.32 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
PubChem CID100672727
Molecular FormulaC17H18Cl2N2S
Molecular Weight353.32 g/mol
Exact Mass352.06
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C17H18Cl2N2S/c1-12-4-9-15(11-16(12)19)21-17(22)20-10-2-3-13-5-7-14(18)8-6-13/h4-9,11H,2-3,10H2,1H3,(H2,20,21,22)
InChIKeyBGSGQONZSIMKNN-UHFFFAOYSA-N
XLogP5.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.32
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646
1-[3-(4-chlorophenyl)propyl]-3-pyridin-4-ylthiourea
CID 100673409
1-(4-bromophenyl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672550
1-(3-chloro-4-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649925
1-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
1-(3-chloro-4-fluorophenyl)-3-[3-(4-propan-2-yloxyphenyl)propyl]thiourea
CID 100681637
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-[3-(4-chlorophenyl)propyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100673188
1-(4-bromo-3-methylphenyl)-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756624
1-(3-chloro-4-fluorophenyl)-3-nonylthiourea
CID 19651101
1-(3-chloro-4-fluorophenyl)-3-hexylthiourea
CID 19650769

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea (CID 100672727) is 1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea is Cc1ccc(NC(=S)NCCCc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea?
The InChIKey is BGSGQONZSIMKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2S/c1-12-4-9-15(11-16(12)19)21-17(22)20-10-2-3-13-5-7-14(18)8-6-13/h4-9,11H,2-3,10H2,1H3,(H2,20,21,22).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea?
1-(3-chloro-4-methylphenyl)-3-[3-(4-chlorophenyl)propyl]thiourea has a molecular weight of 353.32 g/mol, XLogP of 5.22, 5 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-[3-(4-chlorophenyl)propyl]thiourea is sourced from PubChem (CID 100672727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).