3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide

C18H25N3O4S — CID 4955649

IUPAC3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide
SMILESCCCCCC(=O)NNC(=S)NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H25N3O4S/c1-4-5-6-7-17(23)20-21-18(26)19-16(22)11-9-13-8-10-14(24-2)15(12-13)25-3/h8-12H,4-7H2,1-3H3,(H,20,23)(H2,19,21,22,26)
InChIKeyOWTVUDLIPSJLSN-UHFFFAOYSA-N
MW379.48 g/mol
LogP2.32
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide (PubChem CID 4955649) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide
PubChem CID4955649
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide
SMILESCCCCCC(=O)NNC(=S)NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C18H25N3O4S/c1-4-5-6-7-17(23)20-21-18(26)19-16(22)11-9-13-8-10-14(24-2)15(12-13)25-3/h8-12H,4-7H2,1-3H3,(H,20,23)(H2,19,21,22,26)
InChIKeyOWTVUDLIPSJLSN-UHFFFAOYSA-N
XLogP2.32
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
3-(3,4-dimethoxyphenyl)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 3832642
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3363683
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
3-(3,4-dimethoxyphenyl)-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 3622606
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
N-[(4-acetamidophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 5230615
(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
CID 93095178
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
N-[[(4-acetamidobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503986
(E)-3-(3,4-dimethoxyphenyl)-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17188609
3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 5230953

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide (CID 4955649) is 3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide is CCCCCC(=O)NNC(=S)NC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide?
The InChIKey is OWTVUDLIPSJLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-4-5-6-7-17(23)20-21-18(26)19-16(22)11-9-13-8-10-14(24-2)15(12-13)25-3/h8-12H,4-7H2,1-3H3,(H,20,23)(H2,19,21,22,26).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide has a molecular weight of 379.48 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[(hexanoylamino)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 4955649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).