N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide

C22H22N4O4S — CID 5129481

IUPACN-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H22N4O4S/c1-30-18-5-3-2-4-14(18)10-13-19(27)24-22(31)26-25-21(29)16-8-11-17(12-9-16)23-20(28)15-6-7-15/h2-5,8-13,15H,6-7H2,1H3,(H,23,28)(H,25,29)(H2,24,26,27,31)
InChIKeyGEPMCCIYJKUJRJ-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.39
Rot. Bonds6

About N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide

N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide (PubChem CID 5129481) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
PubChem CID5129481
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H22N4O4S/c1-30-18-5-3-2-4-14(18)10-13-19(27)24-22(31)26-25-21(29)16-8-11-17(12-9-16)23-20(28)15-6-7-15/h2-5,8-13,15H,6-7H2,1H3,(H,23,28)(H,25,29)(H2,24,26,27,31)
InChIKeyGEPMCCIYJKUJRJ-UHFFFAOYSA-N
XLogP2.39
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[4-[[3-(2-chlorophenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4510040
3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4273508
N-[(4-acetylphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3347154
methyl 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 6151796
4-tert-butyl-N-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235242
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]propanamide
CID 5020772
N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 6301733
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074
(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6232565
N-[4-[[[2-(2-methoxyphenoxy)acetyl]carbamothioylamino]carbamoyl]phenyl]cyclohexanecarboxamide
CID 4506581
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17205311
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide (CID 5129481) is N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide is COc1ccccc1C=CC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
The InChIKey is GEPMCCIYJKUJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-30-18-5-3-2-4-14(18)10-13-19(27)24-22(31)26-25-21(29)16-8-11-17(12-9-16)23-20(28)15-6-7-15/h2-5,8-13,15H,6-7H2,1H3,(H,23,28)(H,25,29)(H2,24,26,27,31).
What are the key properties of N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide?
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide has a molecular weight of 438.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 5129481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).