N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

C18H15N3O2S — CID 926956

IUPACN-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H15N3O2S/c1-23-16-5-3-2-4-14(16)8-11-17(22)21-18(24)20-15-9-6-13(12-19)7-10-15/h2-11H,1H3,(H2,20,21,22,24)
InChIKeyIKPKXOGCTSODAG-UHFFFAOYSA-N
MW337.40 g/mol
LogP3.09
Rot. Bonds4

About N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 926956) has the molecular formula C18H15N3O2S and a molecular weight of 337.40 g/mol. Its IUPAC name is N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID926956
Molecular FormulaC18H15N3O2S
Molecular Weight337.40 g/mol
Exact Mass337.09
IUPAC NameN-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1C=CC(=O)NC(=S)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H15N3O2S/c1-23-16-5-3-2-4-14(16)8-11-17(22)21-18(24)20-15-9-6-13(12-19)7-10-15/h2-11H,1H3,(H2,20,21,22,24)
InChIKeyIKPKXOGCTSODAG-UHFFFAOYSA-N
XLogP3.09
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
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
(E)-N-[(6-chloro-3-pyridinyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 54788248
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027
(E)-N-(4-cyanophenyl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26701108
N-[(2,5-dimethoxyphenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3457464
(E)-N-(3-cyanophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2707623
(E)-3-(2-methoxyphenyl)-N-[[4-(prop-2-enylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 6233562
4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(3-methoxypropyl)benzamide
CID 17205311
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 926956) is N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1C=CC(=O)NC(=S)Nc1ccc(C#N)cc1.
What is the InChIKey of N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is IKPKXOGCTSODAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2S/c1-23-16-5-3-2-4-14(16)8-11-17(22)21-18(24)20-15-9-6-13(12-19)7-10-15/h2-11H,1H3,(H2,20,21,22,24).
What are the key properties of N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 337.40 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 926956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).