1-benzyl-3-(2-chloroanilino)thiourea

C14H14ClN3S — CID 3585769

IUPAC1-benzyl-3-(2-chloroanilino)thiourea
SMILESS=C(NCc1ccccc1)NNc1ccccc1Cl
InChIInChI=1S/C14H14ClN3S/c15-12-8-4-5-9-13(12)17-18-14(19)16-10-11-6-2-1-3-7-11/h1-9,17H,10H2,(H2,16,18,19)
InChIKeyBDIUIWQSXANCRG-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.33
Rot. Bonds4

About 1-benzyl-3-(2-chloroanilino)thiourea

1-benzyl-3-(2-chloroanilino)thiourea (PubChem CID 3585769) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 1-benzyl-3-(2-chloroanilino)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(2-chloroanilino)thiourea
PubChem CID3585769
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name1-benzyl-3-(2-chloroanilino)thiourea
SMILESS=C(NCc1ccccc1)NNc1ccccc1Cl
InChIInChI=1S/C14H14ClN3S/c15-12-8-4-5-9-13(12)17-18-14(19)16-10-11-6-2-1-3-7-11/h1-9,17H,10H2,(H2,16,18,19)
InChIKeyBDIUIWQSXANCRG-UHFFFAOYSA-N
XLogP3.33
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.33
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-(2,4-dichloroanilino)thiourea
CID 8769434
1-benzyl-3-(2-methylanilino)thiourea
CID 8655750
1-(2-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 2444446
1-benzyl-3-[(4-methylcyclopenta-1,4-dien-1-yl)amino]thiourea
CID 2347216
1-benzyl-3-(4,5-dichloro-2-sulfanylphenyl)thiourea
CID 14045065
1-benzyl-3-(1-phenylethenylamino)thiourea
CID 2143471
1-benzyl-3-[(E)-(2,6-dichlorophenyl)methylideneamino]thiourea
CID 110337009
1-benzyl-3-[(2S)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
CID 8727651
N-[(benzylcarbamothioylamino)carbamothioyl]-2-phenylacetamide
CID 14221149
1-benzyl-3-(2-tert-butylphenyl)thiourea
CID 2333098
1-benzyl-3-[(2,5-dichlorophenyl)sulfonylamino]thiourea
CID 1294848
1-(2-chlorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 94494667

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(2-chloroanilino)thiourea?
The IUPAC name of 1-benzyl-3-(2-chloroanilino)thiourea (CID 3585769) is 1-benzyl-3-(2-chloroanilino)thiourea.
What is the SMILES notation for 1-benzyl-3-(2-chloroanilino)thiourea?
The canonical SMILES for 1-benzyl-3-(2-chloroanilino)thiourea is S=C(NCc1ccccc1)NNc1ccccc1Cl.
What is the InChIKey of 1-benzyl-3-(2-chloroanilino)thiourea?
The InChIKey is BDIUIWQSXANCRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c15-12-8-4-5-9-13(12)17-18-14(19)16-10-11-6-2-1-3-7-11/h1-9,17H,10H2,(H2,16,18,19).
What are the key properties of 1-benzyl-3-(2-chloroanilino)thiourea?
1-benzyl-3-(2-chloroanilino)thiourea has a molecular weight of 291.81 g/mol, XLogP of 3.33, 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-chloroanilino)thiourea is sourced from PubChem (CID 3585769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).