1,3-dianilinothiourea

C13H14N4S — CID 3032337

IUPAC1,3-dianilinothiourea
SMILESS=C(NNc1ccccc1)NNc1ccccc1
InChIInChI=1S/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)
InChIKeyBNSNUHPJRKTRNT-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.50
Rot. Bonds4

About 1,3-dianilinothiourea

1,3-dianilinothiourea (PubChem CID 3032337) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 1,3-dianilinothiourea.

Molecular Properties

Compound Name1,3-dianilinothiourea
PubChem CID3032337
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name1,3-dianilinothiourea
SMILESS=C(NNc1ccccc1)NNc1ccccc1
InChIInChI=1S/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18)
InChIKeyBNSNUHPJRKTRNT-UHFFFAOYSA-N
XLogP2.50
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 1,3-dianilinothiourea?
The IUPAC name of 1,3-dianilinothiourea (CID 3032337) is 1,3-dianilinothiourea.
What is the SMILES notation for 1,3-dianilinothiourea?
The canonical SMILES for 1,3-dianilinothiourea is S=C(NNc1ccccc1)NNc1ccccc1.
What is the InChIKey of 1,3-dianilinothiourea?
The InChIKey is BNSNUHPJRKTRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c18-13(16-14-11-7-3-1-4-8-11)17-15-12-9-5-2-6-10-12/h1-10,14-15H,(H2,16,17,18).
What are the key properties of 1,3-dianilinothiourea?
1,3-dianilinothiourea has a molecular weight of 258.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dianilinothiourea is sourced from PubChem (CID 3032337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).