N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide

C18H20N2O3S — CID 1302084

IUPACN-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCOc1cc(NC(=S)NC(=O)CCc2ccccc2)cc(OC)c1
InChIInChI=1S/C18H20N2O3S/c1-22-15-10-14(11-16(12-15)23-2)19-18(24)20-17(21)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H2,19,20,21,24)
InChIKeyPUHTZCALJKETCU-UHFFFAOYSA-N
MW344.44 g/mol
LogP3.15
Rot. Bonds6

About N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide

N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 1302084) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID1302084
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide
SMILESCOc1cc(NC(=S)NC(=O)CCc2ccccc2)cc(OC)c1
InChIInChI=1S/C18H20N2O3S/c1-22-15-10-14(11-16(12-15)23-2)19-18(24)20-17(21)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H2,19,20,21,24)
InChIKeyPUHTZCALJKETCU-UHFFFAOYSA-N
XLogP3.15
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[ethyl(phenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833540
N-[(4-methoxyphenyl)acetyl]-N'-(3-methylphenyl)thiourea
CID 833603
N-{[(2,4-dimethoxyphenyl)amino]carbonothioyl}-2-phenylacetamide
CID 884330
N-(3-methoxyphenyl)-3-phenylpropanamide
CID 675010
N-(3,5-dimethoxyphenyl)-2-phenylacetamide
CID 881112
N-[(4-methoxyphenyl)carbamothioyl]-2-phenylacetamide
CID 884904
N-{[(3-Methoxyphenyl)imino](sulfanyl)methyl}benzenecarboximidic acid
CID 696323
1-[3-(4-Fluoro-phenyl)-acryloyl]-3-(3-methoxy-phenyl)-thiourea
CID 776869
N-(3,5-dimethoxyphenyl)-2-(2-methoxyphenyl)acetamide
CID 803154
N-(3,5-dimethoxyphenyl)-3,4-dihydroisoquinoline-2(1H)-carbothioamide
CID 893013
4-cinnamyl-N-(3,5-dimethoxyphenyl)-1-piperazinecarbothioamide
CID 1213420
3-[benzyl(ethyl)amino]-N-(3,5-dimethoxyphenyl)propanamide
CID 1340180

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide (CID 1302084) is N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide is COc1cc(NC(=S)NC(=O)CCc2ccccc2)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is PUHTZCALJKETCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-22-15-10-14(11-16(12-15)23-2)19-18(24)20-17(21)9-8-13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H2,19,20,21,24).
What are the key properties of N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide?
N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide has a molecular weight of 344.44 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 1302084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).