1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea

C13H10Cl2N4S — CID 11674245

IUPAC1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea
SMILESS=C(/N=N/c1ccc(Cl)cc1)NNc1ccc(Cl)cc1
InChIInChI=1S/C13H10Cl2N4S/c14-9-1-5-11(6-2-9)16-18-13(20)19-17-12-7-3-10(15)4-8-12/h1-8,16H,(H,18,20)/b19-17+
InChIKeyPXDCKLXTQBRVOZ-HTXNQAPBSA-N
MW325.22 g/mol
LogP4.98
Rot. Bonds3

About 1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea

1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea (PubChem CID 11674245) has the molecular formula C13H10Cl2N4S and a molecular weight of 325.22 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea
PubChem CID11674245
Molecular FormulaC13H10Cl2N4S
Molecular Weight325.22 g/mol
Exact Mass324.00
IUPAC Name1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea
SMILESS=C(/N=N/c1ccc(Cl)cc1)NNc1ccc(Cl)cc1
InChIInChI=1S/C13H10Cl2N4S/c14-9-1-5-11(6-2-9)16-18-13(20)19-17-12-7-3-10(15)4-8-12/h1-8,16H,(H,18,20)/b19-17+
InChIKeyPXDCKLXTQBRVOZ-HTXNQAPBSA-N
XLogP4.98
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea?
The IUPAC name of 1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea (CID 11674245) is 1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea.
What is the SMILES notation for 1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea?
The canonical SMILES for 1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea is S=C(/N=N/c1ccc(Cl)cc1)NNc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea?
The InChIKey is PXDCKLXTQBRVOZ-HTXNQAPBSA-N. The full InChI is InChI=1S/C13H10Cl2N4S/c14-9-1-5-11(6-2-9)16-18-13(20)19-17-12-7-3-10(15)4-8-12/h1-8,16H,(H,18,20)/b19-17+.
What are the key properties of 1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea?
1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea has a molecular weight of 325.22 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-3-(4-chlorophenyl)iminothiourea is sourced from PubChem (CID 11674245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).