4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide

C22H25N3O4S — CID 17205311

IUPAC4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1
InChIInChI=1S/C22H25N3O4S/c1-28-15-5-14-23-21(27)17-8-11-18(12-9-17)24-22(30)25-20(26)13-10-16-6-3-4-7-19(16)29-2/h3-4,6-13H,5,14-15H2,1-2H3,(H,23,27)(H2,24,25,26,30)/b13-10+
InChIKeyUPCRAGCDWFPTQK-JLHYYAGUSA-N
MW427.53 g/mol
LogP2.99
Rot. Bonds9

About 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide

4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide (PubChem CID 17205311) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide.

Molecular Properties

Compound Name4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
PubChem CID17205311
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC Name4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
SMILESCOCCCNC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1
InChIInChI=1S/C22H25N3O4S/c1-28-15-5-14-23-21(27)17-8-11-18(12-9-17)24-22(30)25-20(26)13-10-16-6-3-4-7-19(16)29-2/h3-4,6-13H,5,14-15H2,1-2H3,(H,23,27)(H2,24,25,26,30)/b13-10+
InChIKeyUPCRAGCDWFPTQK-JLHYYAGUSA-N
XLogP2.99
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-N-(3-methoxypropyl)benzamide
CID 17204984
N-butyl-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17195121
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-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926956
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 5129481
(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 6106605
(E)-3-(2-methoxyphenyl)-N-(prop-2-enylcarbamothioyl)prop-2-enamide
CID 6233109
(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 54788248

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The IUPAC name of 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide (CID 17205311) is 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide.
What is the SMILES notation for 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The canonical SMILES for 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide is COCCCNC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2ccccc2OC)cc1.
What is the InChIKey of 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide?
The InChIKey is UPCRAGCDWFPTQK-JLHYYAGUSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-28-15-5-14-23-21(27)17-8-11-18(12-9-17)24-22(30)25-20(26)13-10-16-6-3-4-7-19(16)29-2/h3-4,6-13H,5,14-15H2,1-2H3,(H,23,27)(H2,24,25,26,30)/b13-10+.
What are the key properties of 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide?
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide has a molecular weight of 427.53 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 17205311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).