3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide

C26H29N3O6S — CID 130413286

IUPAC3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide
SMILESC=C(/C=C\C=C/C)C(=O)Nc1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C26H29N3O6S/c1-7-8-9-10-16(2)24(30)28-19-15-18(11-12-20(19)32-3)27-26(36)29-25(31)17-13-21(33-4)23(35-6)22(14-17)34-5/h7-15H,2H2,1,3-6H3,(H,28,30)(H2,27,29,31,36)/b8-7-,10-9-
InChIKeyWIAJOKFWFRRSHF-QRLRYFCNSA-N
MW511.60 g/mol
LogP4.47
Rot. Bonds10

About 3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide

3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide (PubChem CID 130413286) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide
PubChem CID130413286
Molecular FormulaC26H29N3O6S
Molecular Weight511.60 g/mol
Exact Mass511.18
IUPAC Name3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide
SMILESC=C(/C=C\C=C/C)C(=O)Nc1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC
InChIInChI=1S/C26H29N3O6S/c1-7-8-9-10-16(2)24(30)28-19-15-18(11-12-20(19)32-3)27-26(36)29-25(31)17-13-21(33-4)23(35-6)22(14-17)34-5/h7-15H,2H2,1,3-6H3,(H,28,30)(H2,27,29,31,36)/b8-7-,10-9-
InChIKeyWIAJOKFWFRRSHF-QRLRYFCNSA-N
XLogP4.47
TPSA107.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 130413262
N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3737326
N-[(3-fluoro-4-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2731090
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
3,4,5-trimethoxy-N-[[4-methyl-3-(2-phenylhydrazinyl)phenyl]carbamothioyl]benzamide
CID 88882873
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5146034
N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 3143413
1-(4-bromophenyl)-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 12511424
N-[(2,5-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139114
4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide
CID 130413485

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide (CID 130413286) is 3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide is C=C(/C=C\C=C/C)C(=O)Nc1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide?
The InChIKey is WIAJOKFWFRRSHF-QRLRYFCNSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-7-8-9-10-16(2)24(30)28-19-15-18(11-12-20(19)32-3)27-26(36)29-25(31)17-13-21(33-4)23(35-6)22(14-17)34-5/h7-15H,2H2,1,3-6H3,(H,28,30)(H2,27,29,31,36)/b8-7-,10-9-.
What are the key properties of 3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide?
3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide has a molecular weight of 511.60 g/mol, XLogP of 4.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 130413286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).