1-(3-chloroanilino)-3-phenylthiourea

C13H12ClN3S — CID 57269014

IUPAC1-(3-chloroanilino)-3-phenylthiourea
SMILESS=C(NNc1cccc(Cl)c1)Nc1ccccc1
InChIInChI=1S/C13H12ClN3S/c14-10-5-4-8-12(9-10)16-17-13(18)15-11-6-2-1-3-7-11/h1-9,16H,(H2,15,17,18)
InChIKeyNUQIKWUVCZUNKA-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.65
Rot. Bonds3

About 1-(3-chloroanilino)-3-phenylthiourea

1-(3-chloroanilino)-3-phenylthiourea (PubChem CID 57269014) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 1-(3-chloroanilino)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3-chloroanilino)-3-phenylthiourea
PubChem CID57269014
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name1-(3-chloroanilino)-3-phenylthiourea
SMILESS=C(NNc1cccc(Cl)c1)Nc1ccccc1
InChIInChI=1S/C13H12ClN3S/c14-10-5-4-8-12(9-10)16-17-13(18)15-11-6-2-1-3-7-11/h1-9,16H,(H2,15,17,18)
InChIKeyNUQIKWUVCZUNKA-UHFFFAOYSA-N
XLogP3.65
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-anilino-3-(2,5-dichlorophenyl)thiourea
CID 2731378
(3-chloroanilino)carbamic acid
CID 23031912
1-(benzenesulfonamido)-3-(3-chlorophenyl)thiourea
CID 12842866
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
1-(3-chloroanilino)-3-cyclohexylthiourea
CID 2422676
2-[(3-chlorophenyl)carbamothioylamino]benzoic acid
CID 91687128
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
CID 972409
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-(3-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 155517349
1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea
CID 8742162

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-3-phenylthiourea?
The IUPAC name of 1-(3-chloroanilino)-3-phenylthiourea (CID 57269014) is 1-(3-chloroanilino)-3-phenylthiourea.
What is the SMILES notation for 1-(3-chloroanilino)-3-phenylthiourea?
The canonical SMILES for 1-(3-chloroanilino)-3-phenylthiourea is S=C(NNc1cccc(Cl)c1)Nc1ccccc1.
What is the InChIKey of 1-(3-chloroanilino)-3-phenylthiourea?
The InChIKey is NUQIKWUVCZUNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c14-10-5-4-8-12(9-10)16-17-13(18)15-11-6-2-1-3-7-11/h1-9,16H,(H2,15,17,18).
What are the key properties of 1-(3-chloroanilino)-3-phenylthiourea?
1-(3-chloroanilino)-3-phenylthiourea has a molecular weight of 277.78 g/mol, XLogP of 3.65, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroanilino)-3-phenylthiourea is sourced from PubChem (CID 57269014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).