1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea

C14H11Cl2N3S — CID 3813844

IUPAC1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11Cl2N3S/c15-11-6-4-10(5-7-11)9-17-19-14(20)18-13-3-1-2-12(16)8-13/h1-9H,(H2,18,19,20)
InChIKeyDBQYHTAAAPOVTN-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.31
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea

1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea (PubChem CID 3813844) has the molecular formula C14H11Cl2N3S and a molecular weight of 324.24 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
PubChem CID3813844
Molecular FormulaC14H11Cl2N3S
Molecular Weight324.24 g/mol
Exact Mass323.01
IUPAC Name1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H11Cl2N3S/c15-11-6-4-10(5-7-11)9-17-19-14(20)18-13-3-1-2-12(16)8-13/h1-9H,(H2,18,19,20)
InChIKeyDBQYHTAAAPOVTN-UHFFFAOYSA-N
XLogP4.31
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 54.31
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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Related Compounds

1-(3-chlorophenyl)-3-[(4-methylphenyl)methylideneamino]thiourea
CID 75087498
1-(3-chlorophenyl)-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 75087460
1-(3-chlorophenyl)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]thiourea
CID 3375542
1-[(3-bromophenyl)methylideneamino]-3-(3-chlorophenyl)thiourea
CID 75087413
1-(3-chlorophenyl)-3-[(2,4-dichlorophenyl)methylideneamino]thiourea
CID 3851146
1-(3-chloro-4-fluorophenyl)-3-[(E)-(4-chlorophenyl)methylideneamino]thiourea
CID 11371268
[4-[(E)-[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 45054925
N-(3-chlorophenyl)-N'-[(Z)-(4-chlorophenyl)methylideneamino]butanediamide
CID 6161963
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2,5-dichlorophenyl)thiourea
CID 6270607
1-[(Z)-(3-chlorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 7965995
1-[(3-bromophenyl)methylideneamino]-3-(4-chlorophenyl)thiourea
CID 123276505
[4-[[(3-chlorophenyl)carbamothioylhydrazinylidene]methyl]-2-methoxyphenyl] 2,4-dichlorobenzoate
CID 3642298

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea (CID 3813844) is 1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea is S=C(NN=Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea?
The InChIKey is DBQYHTAAAPOVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3S/c15-11-6-4-10(5-7-11)9-17-19-14(20)18-13-3-1-2-12(16)8-13/h1-9H,(H2,18,19,20).
What are the key properties of 1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea?
1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea has a molecular weight of 324.24 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(4-chlorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 3813844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).