1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea

C19H20ClN3O2S — CID 9376944

IUPAC1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
SMILESCc1ccc(C(=O)CCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1C
InChIInChI=1S/C19H20ClN3O2S/c1-12-6-7-14(10-13(12)2)17(24)8-9-18(25)22-23-19(26)21-16-5-3-4-15(20)11-16/h3-7,10-11H,8-9H2,1-2H3,(H,22,25)(H2,21,23,26)
InChIKeyJYYCWIBKDDQOQD-UHFFFAOYSA-N
MW389.91 g/mol
LogP3.94
Rot. Bonds5

About 1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea

1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea (PubChem CID 9376944) has the molecular formula C19H20ClN3O2S and a molecular weight of 389.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
PubChem CID9376944
Molecular FormulaC19H20ClN3O2S
Molecular Weight389.91 g/mol
Exact Mass389.10
IUPAC Name1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
SMILESCc1ccc(C(=O)CCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1C
InChIInChI=1S/C19H20ClN3O2S/c1-12-6-7-14(10-13(12)2)17(24)8-9-18(25)22-23-19(26)21-16-5-3-4-15(20)11-16/h3-7,10-11H,8-9H2,1-2H3,(H,22,25)(H2,21,23,26)
InChIKeyJYYCWIBKDDQOQD-UHFFFAOYSA-N
XLogP3.94
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
CID 9480240
1-(2,3-dimethylphenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 35780237
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 9480040
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9376723
N-(5-chloro-2-methylphenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 9272793
1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
CID 9376702
N-[[3-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 4578829
N-(3,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796648
1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428355
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177
1-(3-chlorophenyl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]thiourea
CID 9298340

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea (CID 9376944) is 1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea is Cc1ccc(C(=O)CCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1C.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The InChIKey is JYYCWIBKDDQOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O2S/c1-12-6-7-14(10-13(12)2)17(24)8-9-18(25)22-23-19(26)21-16-5-3-4-15(20)11-16/h3-7,10-11H,8-9H2,1-2H3,(H,22,25)(H2,21,23,26).
What are the key properties of 1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea has a molecular weight of 389.91 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea is sourced from PubChem (CID 9376944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).