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

C15H13Cl2FN2S — CID 17267924

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H13Cl2FN2S/c16-13-6-3-11(7-14(13)17)9-20-15(21)19-8-10-1-4-12(18)5-2-10/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyZVKOSNTWDDPOKO-UHFFFAOYSA-N
MW343.25 g/mol
LogP4.30
Rot. Bonds4

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

1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 17267924) has the molecular formula C15H13Cl2FN2S and a molecular weight of 343.25 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID17267924
Molecular FormulaC15H13Cl2FN2S
Molecular Weight343.25 g/mol
Exact Mass342.02
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)NCc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H13Cl2FN2S/c16-13-6-3-11(7-14(13)17)9-20-15(21)19-8-10-1-4-12(18)5-2-10/h1-7H,8-9H2,(H2,19,20,21)
InChIKeyZVKOSNTWDDPOKO-UHFFFAOYSA-N
XLogP4.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea (CID 17267924) is 1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)NCc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is ZVKOSNTWDDPOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2FN2S/c16-13-6-3-11(7-14(13)17)9-20-15(21)19-8-10-1-4-12(18)5-2-10/h1-7H,8-9H2,(H2,19,20,21).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[(3,4-dichlorophenyl)methyl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 343.25 g/mol, XLogP of 4.30, 4 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-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 17267924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).