1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea

C10H7Cl2N5S — CID 3032486

IUPAC1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C10H7Cl2N5S/c11-7-14-8(12)16-9(15-7)17-10(18)13-6-4-2-1-3-5-6/h1-5H,(H2,13,14,15,16,17,18)
InChIKeyATZGYIOTWCUBTP-UHFFFAOYSA-N
MW300.17 g/mol
LogP2.99
Rot. Bonds2

About 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea

1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea (PubChem CID 3032486) has the molecular formula C10H7Cl2N5S and a molecular weight of 300.17 g/mol. Its IUPAC name is 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea
PubChem CID3032486
Molecular FormulaC10H7Cl2N5S
Molecular Weight300.17 g/mol
Exact Mass298.98
IUPAC Name1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nc(Cl)nc(Cl)n1
InChIInChI=1S/C10H7Cl2N5S/c11-7-14-8(12)16-9(15-7)17-10(18)13-6-4-2-1-3-5-6/h1-5H,(H2,13,14,15,16,17,18)
InChIKeyATZGYIOTWCUBTP-UHFFFAOYSA-N
XLogP2.99
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]-3-phenylthiourea
CID 3032881
3-(phenylcarbamothioylamino)-1H-1,2,4-triazole-5-carboxylic acid
CID 3499643
1-(4-aminophenyl)-3-phenylthiourea
CID 4566503
1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-propan-2-ylthiourea
CID 3032476
1-[4-(1,3-benzothiazol-2-ylamino)-6-[(3-chlorophenyl)carbamothioylamino]-1,3,5-triazin-2-yl]-3-phenylthiourea
CID 10099423
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea
CID 87654984
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-(4-chloro-1,3-benzothiazol-2-yl)-3-phenylthiourea
CID 3690824
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-3-phenylthiourea
CID 108783783
1-(5-nitropyrimidin-2-yl)-3-phenylthiourea
CID 171396621
1-naphthalen-1-yl-3-phenylthiourea
CID 828128

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea (CID 3032486) is 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea is S=C(Nc1ccccc1)Nc1nc(Cl)nc(Cl)n1.
What is the InChIKey of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea?
The InChIKey is ATZGYIOTWCUBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Cl2N5S/c11-7-14-8(12)16-9(15-7)17-10(18)13-6-4-2-1-3-5-6/h1-5H,(H2,13,14,15,16,17,18).
What are the key properties of 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea?
1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea has a molecular weight of 300.17 g/mol, XLogP of 2.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dichloro-1,3,5-triazin-2-yl)-3-phenylthiourea is sourced from PubChem (CID 3032486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).