N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

C24H26ClN3O5S — CID 130413262

IUPACN-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESC/C=C\C=C(/C)NC(=O)c1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C24H26ClN3O5S/c1-6-7-8-14(2)26-23(30)17-13-16(9-10-18(17)25)27-24(34)28-22(29)15-11-19(31-3)21(33-5)20(12-15)32-4/h6-13H,1-5H3,(H,26,30)(H2,27,28,29,34)/b7-6-,14-8+
InChIKeyKOELIAVJNSZPPH-BHWOWGIZSA-N
MW504.01 g/mol
LogP4.70
Rot. Bonds8

About N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide

N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (PubChem CID 130413262) has the molecular formula C24H26ClN3O5S and a molecular weight of 504.01 g/mol. Its IUPAC name is N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
PubChem CID130413262
Molecular FormulaC24H26ClN3O5S
Molecular Weight504.01 g/mol
Exact Mass503.13
IUPAC NameN-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
SMILESC/C=C\C=C(/C)NC(=O)c1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1Cl
InChIInChI=1S/C24H26ClN3O5S/c1-6-7-8-14(2)26-23(30)17-13-16(9-10-18(17)25)27-24(34)28-22(29)15-11-19(31-3)21(33-5)20(12-15)32-4/h6-13H,1-5H3,(H,26,30)(H2,27,28,29,34)/b7-6-,14-8+
InChIKeyKOELIAVJNSZPPH-BHWOWGIZSA-N
XLogP4.70
TPSA97.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.01
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 5146034
N-[(3-acetylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2279251
3,4,5-trimethoxy-N-[[4-methoxy-3-[[(3Z,5Z)-2-methylidenehepta-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide
CID 130413286
N-[(3-fluoro-4-methylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 2731090
N-[(3,4-dichlorophenyl)carbamothioyl]-3,4,5-triethoxybenzamide
CID 3561534
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
N-[(9,10-dioxoanthracen-2-yl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3737326
3,4,5-trimethoxy-N-[(4-propoxyphenyl)carbamothioyl]benzamide
CID 4943199
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
2-chloro-5-[(3,5-dimethylbenzoyl)carbamothioylamino]benzoic acid
CID 28687379

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide (CID 130413262) is N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is C/C=C\C=C(/C)NC(=O)c1cc(NC(=S)NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1Cl.
What is the InChIKey of N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
The InChIKey is KOELIAVJNSZPPH-BHWOWGIZSA-N. The full InChI is InChI=1S/C24H26ClN3O5S/c1-6-7-8-14(2)26-23(30)17-13-16(9-10-18(17)25)27-24(34)28-22(29)15-11-19(31-3)21(33-5)20(12-15)32-4/h6-13H,1-5H3,(H,26,30)(H2,27,28,29,34)/b7-6-,14-8+.
What are the key properties of N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide?
N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide has a molecular weight of 504.01 g/mol, XLogP of 4.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[[(2E,4Z)-hexa-2,4-dien-2-yl]carbamoyl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 130413262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).