(E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C19H29N3O4S — CID 139462760

IUPAC(E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCCCC(C)(NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)NC(=S)NC
InChIInChI=1S/C19H29N3O4S/c1-7-10-19(2,22-18(27)20-3)21-16(23)9-8-13-11-14(24-4)17(26-6)15(12-13)25-5/h8-9,11-12H,7,10H2,1-6H3,(H,21,23)(H2,20,22,27)/b9-8+
InChIKeyYUKQHVUFSZIJER-CMDGGOBGSA-N
MW395.53 g/mol
LogP2.45
Rot. Bonds9

About (E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

(E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 139462760) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is (E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID139462760
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name(E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCCCC(C)(NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)NC(=S)NC
InChIInChI=1S/C19H29N3O4S/c1-7-10-19(2,22-18(27)20-3)21-16(23)9-8-13-11-14(24-4)17(26-6)15(12-13)25-5/h8-9,11-12H,7,10H2,1-6H3,(H,21,23)(H2,20,22,27)/b9-8+
InChIKeyYUKQHVUFSZIJER-CMDGGOBGSA-N
XLogP2.45
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 52.45
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

N-(3-ethylpent-1-yn-3-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3377459
(E)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 24891432
(Z)-N-[1-(4-fluorophenyl)-2-methylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 74228960
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
(E)-1-(3,4,5-trimethoxyphenyl)hex-1-en-3-one
CID 14723786
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
(E)-N-(2-methylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7762009
(E)-N-(1-hydroxypropan-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 5355806
(1E,6E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(3,4,5-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 73438577
O-ethyl 3-(3,4,5-trimethoxyphenyl)prop-2-enethioate
CID 3088350
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 139462760) is (E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is CCCC(C)(NC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)NC(=S)NC.
What is the InChIKey of (E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is YUKQHVUFSZIJER-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-7-10-19(2,22-18(27)20-3)21-16(23)9-8-13-11-14(24-4)17(26-6)15(12-13)25-5/h8-9,11-12H,7,10H2,1-6H3,(H,21,23)(H2,20,22,27)/b9-8+.
What are the key properties of (E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
(E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 395.53 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(methylcarbamothioylamino)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 139462760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).