(E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H29N3O4S — CID 118181323

IUPAC(E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(NC(=S)Nc2ccccc2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C23H29N3O4S/c1-15(2)22(26-23(31)24-17-9-7-6-8-10-17)25-20(27)12-11-16-13-18(28-3)21(30-5)19(14-16)29-4/h6-15,22H,1-5H3,(H,25,27)(H2,24,26,31)/b12-11+
InChIKeyLKBIBUWTUGSYAE-VAWYXSNFSA-N
MW443.57 g/mol
LogP3.81
Rot. Bonds9

About (E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 118181323) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is (E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID118181323
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Name(E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)NC(NC(=S)Nc2ccccc2)C(C)C)cc(OC)c1OC
InChIInChI=1S/C23H29N3O4S/c1-15(2)22(26-23(31)24-17-9-7-6-8-10-17)25-20(27)12-11-16-13-18(28-3)21(30-5)19(14-16)29-4/h6-15,22H,1-5H3,(H,25,27)(H2,24,26,31)/b12-11+
InChIKeyLKBIBUWTUGSYAE-VAWYXSNFSA-N
XLogP3.81
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7719138
(E)-N-benzhydryl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1186267
N-(4-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78569110
(E)-N-(1-hydroxypropan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5355806
3-phenyl-N-[3-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359677
N-propan-2-yl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 6145912
N-(4-propan-2-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3338109
(1E,4E)-1-anilino-1-methylsulfanyl-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 71682375
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
N-(3-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1320377
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 118181323) is (E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(/C=C/C(=O)NC(NC(=S)Nc2ccccc2)C(C)C)cc(OC)c1OC.
What is the InChIKey of (E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is LKBIBUWTUGSYAE-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-15(2)22(26-23(31)24-17-9-7-6-8-10-17)25-20(27)12-11-16-13-18(28-3)21(30-5)19(14-16)29-4/h6-15,22H,1-5H3,(H,25,27)(H2,24,26,31)/b12-11+.
What are the key properties of (E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 443.57 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-methyl-1-(phenylcarbamothioylamino)propyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 118181323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).