1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea

C14H11Cl3N2S — CID 17298385

IUPAC1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C14H11Cl3N2S/c1-8-3-2-4-9(5-8)18-14(20)19-13-7-11(16)10(15)6-12(13)17/h2-7H,1H3,(H2,18,19,20)
InChIKeyBLMCPSXRWWDQIW-UHFFFAOYSA-N
MW345.68 g/mol
LogP5.76
Rot. Bonds2

About 1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea

1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea (PubChem CID 17298385) has the molecular formula C14H11Cl3N2S and a molecular weight of 345.68 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea
PubChem CID17298385
Molecular FormulaC14H11Cl3N2S
Molecular Weight345.68 g/mol
Exact Mass343.97
IUPAC Name1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1
InChIInChI=1S/C14H11Cl3N2S/c1-8-3-2-4-9(5-8)18-14(20)19-13-7-11(16)10(15)6-12(13)17/h2-7H,1H3,(H2,18,19,20)
InChIKeyBLMCPSXRWWDQIW-UHFFFAOYSA-N
XLogP5.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.68
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-fluorophenyl)-3-(3-methylphenyl)thiourea
CID 53365077
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(3-methylphenyl)thiourea
CID 29175690
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(3-chloro-4-methoxyphenyl)-3-(3-methylphenyl)thiourea
CID 19677523
1-(3-chloro-2-fluorophenyl)-3-(3,5-dimethylphenyl)thiourea
CID 53365078
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489486
1-(3-chlorophenyl)-3-(2-fluoro-5-methylphenyl)thiourea
CID 19687203
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3,5-dimethylphenyl)-3-(phenylcarbamothioylamino)thiourea
CID 8001043

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea (CID 17298385) is 1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea is Cc1cccc(NC(=S)Nc2cc(Cl)c(Cl)cc2Cl)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea?
The InChIKey is BLMCPSXRWWDQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2S/c1-8-3-2-4-9(5-8)18-14(20)19-13-7-11(16)10(15)6-12(13)17/h2-7H,1H3,(H2,18,19,20).
What are the key properties of 1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea?
1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea has a molecular weight of 345.68 g/mol, XLogP of 5.76, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(2,4,5-trichlorophenyl)thiourea is sourced from PubChem (CID 17298385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).