1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea

C15H13Cl3N2S — CID 19649987

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(NCCc1cccc(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl3N2S/c16-11-3-1-2-10(8-11)6-7-19-15(21)20-12-4-5-13(17)14(18)9-12/h1-5,8-9H,6-7H2,(H2,19,20,21)
InChIKeyKKNTWLIHKQCLSN-UHFFFAOYSA-N
MW359.71 g/mol
LogP5.18
Rot. Bonds4

About 1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea

1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea (PubChem CID 19649987) has the molecular formula C15H13Cl3N2S and a molecular weight of 359.71 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea
PubChem CID19649987
Molecular FormulaC15H13Cl3N2S
Molecular Weight359.71 g/mol
Exact Mass357.99
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea
SMILESS=C(NCCc1cccc(Cl)c1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H13Cl3N2S/c16-11-3-1-2-10(8-11)6-7-19-15(21)20-12-4-5-13(17)14(18)9-12/h1-5,8-9H,6-7H2,(H2,19,20,21)
InChIKeyKKNTWLIHKQCLSN-UHFFFAOYSA-N
XLogP5.18
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.71
LogP ≤ 55.18
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-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-[2-(3,4-dichlorophenyl)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 5224260
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
3,4-dichloro-N-[2-(3-chlorophenyl)ethyl]benzamide
CID 888038
1-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]thiourea
CID 19649646
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-difluorophenyl)urea
CID 108991013
1-(3-chlorophenyl)-3-(2-thiophen-2-ylethyl)thiourea
CID 5019399
1-[2-(3-chlorophenyl)ethyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271580
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(3-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 3767794
1-(3,4-dichlorophenyl)-3-[2-(2,3-dimethoxyphenyl)ethyl]thiourea
CID 3672215
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
CID 2826683

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea (CID 19649987) is 1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea is S=C(NCCc1cccc(Cl)c1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is KKNTWLIHKQCLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3N2S/c16-11-3-1-2-10(8-11)6-7-19-15(21)20-12-4-5-13(17)14(18)9-12/h1-5,8-9H,6-7H2,(H2,19,20,21).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea?
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 359.71 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 19649987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).