2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide

C27H27N3O4S — CID 4935268

IUPAC2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-18(20-9-5-4-6-10-20)28-26(32)21-11-7-8-12-22(21)29-27(35)30-25(31)16-14-19-13-15-23(33-2)24(17-19)34-3/h4-18H,1-3H3,(H,28,32)(H2,29,30,31,35)
InChIKeyQYTWLPALZYJABY-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.72
Rot. Bonds8

About 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide

2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide (PubChem CID 4935268) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
PubChem CID4935268
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide
SMILESCOc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)cc1OC
InChIInChI=1S/C27H27N3O4S/c1-18(20-9-5-4-6-10-20)28-26(32)21-11-7-8-12-22(21)29-27(35)30-25(31)16-14-19-13-15-23(33-2)24(17-19)34-3/h4-18H,1-3H3,(H,28,32)(H2,29,30,31,35)
InChIKeyQYTWLPALZYJABY-UHFFFAOYSA-N
XLogP4.72
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[[(1S)-1-phenylethyl]carbamothioyl]prop-2-enamide
CID 7317957
methyl 2-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 93095175
2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(4-ethoxyphenyl)benzamide
CID 6234822
2-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]-N-(1-phenylethyl)benzamide
CID 6234194
(Z)-3-(3,4-dimethoxyphenyl)-N-(propan-2-ylcarbamothioyl)prop-2-enamide
CID 93095178
2-[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]-N-propan-2-ylbenzamide
CID 4945609
2-[3-(2-methoxyphenyl)prop-2-enoylamino]-N-(1-phenylethyl)benzamide
CID 4935071
3-(3,4-dimethoxyphenyl)-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 4933224
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315161
N-[4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235714
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 6240014
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide (CID 4935268) is 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide is COc1ccc(C=CC(=O)NC(=S)Nc2ccccc2C(=O)NC(C)c2ccccc2)cc1OC.
What is the InChIKey of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
The InChIKey is QYTWLPALZYJABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-18(20-9-5-4-6-10-20)28-26(32)21-11-7-8-12-22(21)29-27(35)30-25(31)16-14-19-13-15-23(33-2)24(17-19)34-3/h4-18H,1-3H3,(H,28,32)(H2,29,30,31,35).
What are the key properties of 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide?
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide has a molecular weight of 489.60 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylcarbamothioylamino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 4935268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).