1-(3-chloroanilino)-3-(3-methylphenyl)thiourea

C14H14ClN3S — CID 2429573

IUPAC1-(3-chloroanilino)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNc2cccc(Cl)c2)c1
InChIInChI=1S/C14H14ClN3S/c1-10-4-2-6-12(8-10)16-14(19)18-17-13-7-3-5-11(15)9-13/h2-9,17H,1H3,(H2,16,18,19)
InChIKeyPJZGRDDOJVSFTI-UHFFFAOYSA-N
MW291.81 g/mol
LogP3.96
Rot. Bonds3

About 1-(3-chloroanilino)-3-(3-methylphenyl)thiourea

1-(3-chloroanilino)-3-(3-methylphenyl)thiourea (PubChem CID 2429573) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 1-(3-chloroanilino)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloroanilino)-3-(3-methylphenyl)thiourea
PubChem CID2429573
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name1-(3-chloroanilino)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNc2cccc(Cl)c2)c1
InChIInChI=1S/C14H14ClN3S/c1-10-4-2-6-12(8-10)16-14(19)18-17-13-7-3-5-11(15)9-13/h2-9,17H,1H3,(H2,16,18,19)
InChIKeyPJZGRDDOJVSFTI-UHFFFAOYSA-N
XLogP3.96
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroanilino)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(3-chloroanilino)-3-(3-methylphenyl)thiourea (CID 2429573) is 1-(3-chloroanilino)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-chloroanilino)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(3-chloroanilino)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NNc2cccc(Cl)c2)c1.
What is the InChIKey of 1-(3-chloroanilino)-3-(3-methylphenyl)thiourea?
The InChIKey is PJZGRDDOJVSFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-10-4-2-6-12(8-10)16-14(19)18-17-13-7-3-5-11(15)9-13/h2-9,17H,1H3,(H2,16,18,19).
What are the key properties of 1-(3-chloroanilino)-3-(3-methylphenyl)thiourea?
1-(3-chloroanilino)-3-(3-methylphenyl)thiourea has a molecular weight of 291.81 g/mol, XLogP of 3.96, 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-(3-methylphenyl)thiourea is sourced from PubChem (CID 2429573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).