1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea

C18H21N3OS — CID 17371958

IUPAC1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CCc2ccccc2)c(C)c1
InChIInChI=1S/C18H21N3OS/c1-13-8-10-16(14(2)12-13)19-18(23)21-20-17(22)11-9-15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeyZDVSISYKRUWIGL-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.25
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea

1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea (PubChem CID 17371958) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
PubChem CID17371958
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CCc2ccccc2)c(C)c1
InChIInChI=1S/C18H21N3OS/c1-13-8-10-16(14(2)12-13)19-18(23)21-20-17(22)11-9-15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3,(H,20,22)(H2,19,21,23)
InChIKeyZDVSISYKRUWIGL-UHFFFAOYSA-N
XLogP3.25
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.25
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

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-phenylpropanamide
CID 916916
1-(2,5-dichlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371965
2-(2,5-dimethylphenoxy)-N-[(3-phenylpropanoylamino)carbamothioyl]acetamide
CID 3462211
N'-(2,4-dimethylphenyl)-N-(2-phenylethyl)butanediamide
CID 4524701
N-(2-bromo-4-methylphenyl)-3-phenylpropanamide
CID 730069
N-(4-fluoro-2-methylphenyl)-3-phenylpropanamide
CID 7751880
3-(3-bromophenyl)-N-(2,4-dimethylphenyl)propanamide
CID 43011240
1-[(2-bromobenzoyl)amino]-3-(2,4-dimethylphenyl)thiourea
CID 3280460
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
N-[(2-chloro-4,6-dimethylphenyl)carbamothioyl]-3-phenylpropanamide
CID 19187897
N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956820
4-(2-butanoylhydrazinyl)-N-(2,4-dimethylphenyl)-4-oxobutanamide
CID 5199281

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea (CID 17371958) is 1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea is Cc1ccc(NC(=S)NNC(=O)CCc2ccccc2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea?
The InChIKey is ZDVSISYKRUWIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-13-8-10-16(14(2)12-13)19-18(23)21-20-17(22)11-9-15-6-4-3-5-7-15/h3-8,10,12H,9,11H2,1-2H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea?
1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea has a molecular weight of 327.45 g/mol, XLogP of 3.25, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea is sourced from PubChem (CID 17371958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).