1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea

C14H10Cl2F2N2S — CID 19649393

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H10Cl2F2N2S/c15-10-3-1-8(5-11(10)16)7-19-14(21)20-13-4-2-9(17)6-12(13)18/h1-6H,7H2,(H2,19,20,21)
InChIKeyLQTPGIMOUXDZQG-UHFFFAOYSA-N
MW347.22 g/mol
LogP4.76
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea

1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea (PubChem CID 19649393) has the molecular formula C14H10Cl2F2N2S and a molecular weight of 347.22 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea
PubChem CID19649393
Molecular FormulaC14H10Cl2F2N2S
Molecular Weight347.22 g/mol
Exact Mass345.99
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCc2ccc(Cl)c(Cl)c2)c(F)c1
InChIInChI=1S/C14H10Cl2F2N2S/c15-10-3-1-8(5-11(10)16)7-19-14(21)20-13-4-2-9(17)6-12(13)18/h1-6H,7H2,(H2,19,20,21)
InChIKeyLQTPGIMOUXDZQG-UHFFFAOYSA-N
XLogP4.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 54.76
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-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 17297638
1-(2-chloro-4-methylphenyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3696385
1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
CID 55639604
1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
CID 100588677
N-[(4-chlorophenyl)methyl]-N'-(2,4-difluorophenyl)oxamide
CID 2986647
1-[(3,4-dichlorophenyl)methyl]-3-[(4-methylphenyl)methyl]thiourea
CID 19649413
N-[(3,4-dichlorophenyl)methyl]-2,4,5-trifluoroaniline
CID 63476489
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
CID 92541328
1-(4-chloro-3-fluorophenyl)-3-[[4-[[(4-chloro-3-fluorophenyl)carbamothioylamino]methyl]phenyl]methyl]thiourea
CID 2421054
N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55193721
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3254849

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea (CID 19649393) is 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea is Fc1ccc(NC(=S)NCc2ccc(Cl)c(Cl)c2)c(F)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is LQTPGIMOUXDZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2F2N2S/c15-10-3-1-8(5-11(10)16)7-19-14(21)20-13-4-2-9(17)6-12(13)18/h1-6H,7H2,(H2,19,20,21).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea?
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 347.22 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 19649393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).