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

C15H12Cl4N2S — CID 3034612

IUPAC1,3-bis[(3,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl4N2S/c16-11-3-1-9(5-13(11)18)7-20-15(22)21-8-10-2-4-12(17)14(19)6-10/h1-6H,7-8H2,(H2,20,21,22)
InChIKeyQSXLKFCJGCHVKC-UHFFFAOYSA-N
MW394.15 g/mol
LogP5.46
Rot. Bonds4

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

1,3-bis[(3,4-dichlorophenyl)methyl]thiourea (PubChem CID 3034612) has the molecular formula C15H12Cl4N2S and a molecular weight of 394.15 g/mol. Its IUPAC name is 1,3-bis[(3,4-dichlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1,3-bis[(3,4-dichlorophenyl)methyl]thiourea
PubChem CID3034612
Molecular FormulaC15H12Cl4N2S
Molecular Weight394.15 g/mol
Exact Mass391.95
IUPAC Name1,3-bis[(3,4-dichlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H12Cl4N2S/c16-11-3-1-9(5-13(11)18)7-20-15(22)21-8-10-2-4-12(17)14(19)6-10/h1-6H,7-8H2,(H2,20,21,22)
InChIKeyQSXLKFCJGCHVKC-UHFFFAOYSA-N
XLogP5.46
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.15
LogP ≤ 55.46
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-bis[(3,4-dichlorophenyl)methyl]thiourea?
The IUPAC name of 1,3-bis[(3,4-dichlorophenyl)methyl]thiourea (CID 3034612) is 1,3-bis[(3,4-dichlorophenyl)methyl]thiourea.
What is the SMILES notation for 1,3-bis[(3,4-dichlorophenyl)methyl]thiourea?
The canonical SMILES for 1,3-bis[(3,4-dichlorophenyl)methyl]thiourea is S=C(NCc1ccc(Cl)c(Cl)c1)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1,3-bis[(3,4-dichlorophenyl)methyl]thiourea?
The InChIKey is QSXLKFCJGCHVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl4N2S/c16-11-3-1-9(5-13(11)18)7-20-15(22)21-8-10-2-4-12(17)14(19)6-10/h1-6H,7-8H2,(H2,20,21,22).
What are the key properties of 1,3-bis[(3,4-dichlorophenyl)methyl]thiourea?
1,3-bis[(3,4-dichlorophenyl)methyl]thiourea has a molecular weight of 394.15 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3,4-dichlorophenyl)methyl]thiourea is sourced from PubChem (CID 3034612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).