(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C20H22N2O2S — CID 45006533

IUPAC(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-14(2)16-7-4-15(5-8-16)6-13-19(23)22-20(25)21-17-9-11-18(24-3)12-10-17/h4-14H,1-3H3,(H2,21,22,23,25)/b13-6+
InChIKeyMAXWOMVJCAFHSC-AWNIVKPZSA-N
MW354.48 g/mol
LogP4.34
Rot. Bonds5

About (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 45006533) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID45006533
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-14(2)16-7-4-15(5-8-16)6-13-19(23)22-20(25)21-17-9-11-18(24-3)12-10-17/h4-14H,1-3H3,(H2,21,22,23,25)/b13-6+
InChIKeyMAXWOMVJCAFHSC-AWNIVKPZSA-N
XLogP4.34
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

methyl 4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]benzoate
CID 1040452
N-[4-(acetylcarbamothioylamino)phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5121311
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
N-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]phenyl]-3-phenylpropanamide
CID 17233696
4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N,N-dipropylbenzamide
CID 17196495
3-(4-methoxyphenyl)-N-[(4-morpholin-4-ylphenyl)carbamothioyl]prop-2-enamide
CID 3468232
(E)-N-[[4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22777662
(E)-3-(4-methoxyphenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 6276155
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(E)-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 22775314
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 3711977
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 45006533) is (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is COc1ccc(NC(=S)NC(=O)/C=C/c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is MAXWOMVJCAFHSC-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14(2)16-7-4-15(5-8-16)6-13-19(23)22-20(25)21-17-9-11-18(24-3)12-10-17/h4-14H,1-3H3,(H2,21,22,23,25)/b13-6+.
What are the key properties of (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 354.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 45006533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).