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

C14H10Cl3N3S — CID 6903353

IUPAC1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl
InChIInChI=1S/C14H10Cl3N3S/c15-10-6-5-9(7-12(10)17)8-18-20-14(21)19-13-4-2-1-3-11(13)16/h1-8H,(H2,19,20,21)/b18-8+
InChIKeyQCNCDWOHSXVJGS-QGMBQPNBSA-N
MW358.68 g/mol
LogP4.97
Rot. Bonds3

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

1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea (PubChem CID 6903353) has the molecular formula C14H10Cl3N3S and a molecular weight of 358.68 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea
PubChem CID6903353
Molecular FormulaC14H10Cl3N3S
Molecular Weight358.68 g/mol
Exact Mass356.97
IUPAC Name1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea
SMILESS=C(N/N=C/c1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl
InChIInChI=1S/C14H10Cl3N3S/c15-10-6-5-9(7-12(10)17)8-18-20-14(21)19-13-4-2-1-3-11(13)16/h1-8H,(H2,19,20,21)/b18-8+
InChIKeyQCNCDWOHSXVJGS-QGMBQPNBSA-N
XLogP4.97
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.68
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea (CID 6903353) is 1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea is S=C(N/N=C/c1ccc(Cl)c(Cl)c1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea?
The InChIKey is QCNCDWOHSXVJGS-QGMBQPNBSA-N. The full InChI is InChI=1S/C14H10Cl3N3S/c15-10-6-5-9(7-12(10)17)8-18-20-14(21)19-13-4-2-1-3-11(13)16/h1-8H,(H2,19,20,21)/b18-8+.
What are the key properties of 1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea?
1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea has a molecular weight of 358.68 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(E)-(3,4-dichlorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 6903353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).