1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea

C15H15Cl2N3S — CID 27000952

IUPAC1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(Cl)c(N)c(Cl)c2)cc1C
InChIInChI=1S/C15H15Cl2N3S/c1-8-3-4-10(5-9(8)2)19-15(21)20-11-6-12(16)14(18)13(17)7-11/h3-7H,18H2,1-2H3,(H2,19,20,21)
InChIKeySHKZAYLEKVZNKD-UHFFFAOYSA-N
MW340.28 g/mol
LogP5.00
Rot. Bonds2

About 1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea

1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea (PubChem CID 27000952) has the molecular formula C15H15Cl2N3S and a molecular weight of 340.28 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea
PubChem CID27000952
Molecular FormulaC15H15Cl2N3S
Molecular Weight340.28 g/mol
Exact Mass339.04
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(Cl)c(N)c(Cl)c2)cc1C
InChIInChI=1S/C15H15Cl2N3S/c1-8-3-4-10(5-9(8)2)19-15(21)20-11-6-12(16)14(18)13(17)7-11/h3-7H,18H2,1-2H3,(H2,19,20,21)
InChIKeySHKZAYLEKVZNKD-UHFFFAOYSA-N
XLogP5.00
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.28
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-methylphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489424
1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-(4-amino-3,5-dichlorophenyl)-3-ethylthiourea
CID 8625286
1-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 17283512
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(2,6-dichloro-3-methylphenyl)-3-(3,4-dichlorophenyl)thiourea
CID 4150337
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
3-[(3-chloro-4-methylphenyl)carbamothioylamino]benzamide
CID 53489414
2-chloro-4-(3,4-dimethylanilino)benzenecarbothioamide
CID 62948950

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea (CID 27000952) is 1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)Nc2cc(Cl)c(N)c(Cl)c2)cc1C.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea?
The InChIKey is SHKZAYLEKVZNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3S/c1-8-3-4-10(5-9(8)2)19-15(21)20-11-6-12(16)14(18)13(17)7-11/h3-7H,18H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea?
1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea has a molecular weight of 340.28 g/mol, XLogP of 5.00, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea is sourced from PubChem (CID 27000952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).