N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide

C21H27N3O3S — CID 1428025

IUPACN-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide
SMILESCOc1cc(NC(=S)NCCc2ccccc2)c(OC)cc1NC(=O)C(C)C
InChIInChI=1S/C21H27N3O3S/c1-14(2)20(25)23-16-12-19(27-4)17(13-18(16)26-3)24-21(28)22-11-10-15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,23,25)(H2,22,24,28)
InChIKeyZHCLOTTWMZZBMH-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.83
Rot. Bonds8

About N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide

N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide (PubChem CID 1428025) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide
PubChem CID1428025
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide
SMILESCOc1cc(NC(=S)NCCc2ccccc2)c(OC)cc1NC(=O)C(C)C
InChIInChI=1S/C21H27N3O3S/c1-14(2)20(25)23-16-12-19(27-4)17(13-18(16)26-3)24-21(28)22-11-10-15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,23,25)(H2,22,24,28)
InChIKeyZHCLOTTWMZZBMH-UHFFFAOYSA-N
XLogP3.83
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methoxy-5-(3-phenylpropanoyl)phenyl]-2-methylpropanamide
CID 147906172
2-methyl-N-(2-phenylethyl)propanamide;dihydrochloride
CID 174557988
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
1-[5-(diethylsulfamoyl)-2-methoxyphenyl]-3-(2-phenylethyl)thiourea
CID 7939337
1-(4-chloro-2,5-dimethoxyphenyl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
CID 17312833
N-(2,5-dimethoxyphenyl)-2-(2-phenylethylamino)-2-sulfanylideneacetamide
CID 2976645
N-[4-(ethylcarbamothioylamino)-2,5-dimethoxyphenyl]benzamide
CID 8660271
1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
CID 19650169
[2-(benzylamino)-2-oxoethyl] 4,5-dimethoxy-2-(2-methylpropanoylamino)benzoate
CID 55311304
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
N-[2,5-dimethoxy-4-[(2-phenylacetyl)amino]phenyl]-3-methylbutanamide
CID 1428034
1-(2-benzylphenyl)-3-(2-phenylethyl)thiourea
CID 2349997

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide?
The IUPAC name of N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide (CID 1428025) is N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide?
The canonical SMILES for N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide is COc1cc(NC(=S)NCCc2ccccc2)c(OC)cc1NC(=O)C(C)C.
What is the InChIKey of N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide?
The InChIKey is ZHCLOTTWMZZBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-14(2)20(25)23-16-12-19(27-4)17(13-18(16)26-3)24-21(28)22-11-10-15-8-6-5-7-9-15/h5-9,12-14H,10-11H2,1-4H3,(H,23,25)(H2,22,24,28).
What are the key properties of N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide?
N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide has a molecular weight of 401.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethoxy-4-(2-phenylethylcarbamothioylamino)phenyl]-2-methylpropanamide is sourced from PubChem (CID 1428025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).