4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione

C9H9ClN4S — CID 23102371

IUPAC4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione
SMILESNC1=NC(c2cccc(Cl)c2)NC(=S)N1
InChIInChI=1S/C9H9ClN4S/c10-6-3-1-2-5(4-6)7-12-8(11)14-9(15)13-7/h1-4,7H,(H4,11,12,13,14,15)
InChIKeyWXXYVYUJBXBLBU-UHFFFAOYSA-N
MW240.72 g/mol
LogP1.13
Rot. Bonds1

About 4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione

4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione (PubChem CID 23102371) has the molecular formula C9H9ClN4S and a molecular weight of 240.72 g/mol. Its IUPAC name is 4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione.

Molecular Properties

Compound Name4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione
PubChem CID23102371
Molecular FormulaC9H9ClN4S
Molecular Weight240.72 g/mol
Exact Mass240.02
IUPAC Name4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione
SMILESNC1=NC(c2cccc(Cl)c2)NC(=S)N1
InChIInChI=1S/C9H9ClN4S/c10-6-3-1-2-5(4-6)7-12-8(11)14-9(15)13-7/h1-4,7H,(H4,11,12,13,14,15)
InChIKeyWXXYVYUJBXBLBU-UHFFFAOYSA-N
XLogP1.13
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.72
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione?
The IUPAC name of 4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione (CID 23102371) is 4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione.
What is the SMILES notation for 4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione?
The canonical SMILES for 4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione is NC1=NC(c2cccc(Cl)c2)NC(=S)N1.
What is the InChIKey of 4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione?
The InChIKey is WXXYVYUJBXBLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN4S/c10-6-3-1-2-5(4-6)7-12-8(11)14-9(15)13-7/h1-4,7H,(H4,11,12,13,14,15).
What are the key properties of 4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione?
4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione has a molecular weight of 240.72 g/mol, XLogP of 1.13, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3-chlorophenyl)-2,5-dihydro-1H-1,3,5-triazine-6-thione is sourced from PubChem (CID 23102371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).