1-benzyl-3-(2,4-dichloroanilino)thiourea

C14H13Cl2N3S — CID 8769434

IUPAC1-benzyl-3-(2,4-dichloroanilino)thiourea
SMILESS=C(NCc1ccccc1)NNc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3S/c15-11-6-7-13(12(16)8-11)18-19-14(20)17-9-10-4-2-1-3-5-10/h1-8,18H,9H2,(H2,17,19,20)
InChIKeyINLSAHFPMLRXHY-UHFFFAOYSA-N
MW326.25 g/mol
LogP3.98
Rot. Bonds4

About 1-benzyl-3-(2,4-dichloroanilino)thiourea

1-benzyl-3-(2,4-dichloroanilino)thiourea (PubChem CID 8769434) has the molecular formula C14H13Cl2N3S and a molecular weight of 326.25 g/mol. Its IUPAC name is 1-benzyl-3-(2,4-dichloroanilino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2,4-dichloroanilino)thiourea
PubChem CID8769434
Molecular FormulaC14H13Cl2N3S
Molecular Weight326.25 g/mol
Exact Mass325.02
IUPAC Name1-benzyl-3-(2,4-dichloroanilino)thiourea
SMILESS=C(NCc1ccccc1)NNc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3S/c15-11-6-7-13(12(16)8-11)18-19-14(20)17-9-10-4-2-1-3-5-10/h1-8,18H,9H2,(H2,17,19,20)
InChIKeyINLSAHFPMLRXHY-UHFFFAOYSA-N
XLogP3.98
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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Related Compounds

1-benzyl-3-(2-chloroanilino)thiourea
CID 3585769
1-benzyl-3-(2-methylanilino)thiourea
CID 8655750
1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea
CID 1294848
1-benzyl-3-[[(2R)-2-(2,4-dichlorophenoxy)propanoyl]amino]thiourea
CID 7010205
1-cyclopropyl-3-(2,4-dichloroanilino)thiourea
CID 8769459
1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea
CID 14045065
N-[2-(benzylcarbamoyl)-4-chlorophenyl]-2,4-dichlorobenzamide
CID 2192424
1-benzyl-3-(5-chloro-2-pyrrolidin-1-ylphenyl)thiourea
CID 8684114
1-(4-bromo-2-chlorophenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
CID 19649605
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
1-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)thiourea
CID 8669047
N-(benzylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
CID 5188319

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2,4-dichloroanilino)thiourea?
The IUPAC name of 1-benzyl-3-(2,4-dichloroanilino)thiourea (CID 8769434) is 1-benzyl-3-(2,4-dichloroanilino)thiourea.
What is the SMILES notation for 1-benzyl-3-(2,4-dichloroanilino)thiourea?
The canonical SMILES for 1-benzyl-3-(2,4-dichloroanilino)thiourea is S=C(NCc1ccccc1)NNc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-benzyl-3-(2,4-dichloroanilino)thiourea?
The InChIKey is INLSAHFPMLRXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3S/c15-11-6-7-13(12(16)8-11)18-19-14(20)17-9-10-4-2-1-3-5-10/h1-8,18H,9H2,(H2,17,19,20).
What are the key properties of 1-benzyl-3-(2,4-dichloroanilino)thiourea?
1-benzyl-3-(2,4-dichloroanilino)thiourea has a molecular weight of 326.25 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(2,4-dichloroanilino)thiourea is sourced from PubChem (CID 8769434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).