2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide

C24H29N3O3S — CID 130413522

IUPAC2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide
SMILESC/C=C\C=C/CC(C)Nc1cccc(NC(=S)NC(=O)c2ccc(OC)cc2OC)c1
InChIInChI=1S/C24H29N3O3S/c1-5-6-7-8-10-17(2)25-18-11-9-12-19(15-18)26-24(31)27-23(28)21-14-13-20(29-3)16-22(21)30-4/h5-9,11-17,25H,10H2,1-4H3,(H2,26,27,28,31)/b6-5-,8-7-
InChIKeyNNUAQKSLSQGTNH-ISTTXYCBSA-N
MW439.58 g/mol
LogP5.15
Rot. Bonds9

About 2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide

2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide (PubChem CID 130413522) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide
PubChem CID130413522
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide
SMILESC/C=C\C=C/CC(C)Nc1cccc(NC(=S)NC(=O)c2ccc(OC)cc2OC)c1
InChIInChI=1S/C24H29N3O3S/c1-5-6-7-8-10-17(2)25-18-11-9-12-19(15-18)26-24(31)27-23(28)21-14-13-20(29-3)16-22(21)30-4/h5-9,11-17,25H,10H2,1-4H3,(H2,26,27,28,31)/b6-5-,8-7-
InChIKeyNNUAQKSLSQGTNH-ISTTXYCBSA-N
XLogP5.15
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide with MolForge

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Related Compounds

2,4-dimethoxy-N-[[3-(3-methylbutanoylamino)phenyl]carbamothioyl]benzamide
CID 17336063
N-[(4-acetamidophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17274760
2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
5-bromo-2-methoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 1018546
N-[(3-fluorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 54788723
N-[[4-[5-(hydroxymethyl)furan-2-yl]-3-methoxyphenyl]carbamothioyl]-2,4-dimethoxybenzamide
CID 17098464
2,4-dimethoxy-N-[(E)-[4-(3-methoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 56760922
2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235835
N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 23100463
N-[(4-bromo-2-iodophenyl)carbamothioyl]-2,4-dimethoxybenzamide
CID 17098957
2-methoxy-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097026

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide (CID 130413522) is 2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide is C/C=C\C=C/CC(C)Nc1cccc(NC(=S)NC(=O)c2ccc(OC)cc2OC)c1.
What is the InChIKey of 2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide?
The InChIKey is NNUAQKSLSQGTNH-ISTTXYCBSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-5-6-7-8-10-17(2)25-18-11-9-12-19(15-18)26-24(31)27-23(28)21-14-13-20(29-3)16-22(21)30-4/h5-9,11-17,25H,10H2,1-4H3,(H2,26,27,28,31)/b6-5-,8-7-.
What are the key properties of 2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide?
2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide has a molecular weight of 439.58 g/mol, XLogP of 5.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethoxy-N-[[3-[[(4Z,6Z)-octa-4,6-dien-2-yl]amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 130413522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).