(E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C23H23N3OS — CID 17099142

IUPAC(E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1ccc2c(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cccc2n1
InChIInChI=1S/C23H23N3OS/c1-15(2)18-11-8-17(9-12-18)10-14-22(27)26-23(28)25-21-6-4-5-20-19(21)13-7-16(3)24-20/h4-15H,1-3H3,(H2,25,26,27,28)/b14-10+
InChIKeyHIDCXFLURMKVAH-GXDHUFHOSA-N
MW389.52 g/mol
LogP5.19
Rot. Bonds4

About (E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide

(E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 17099142) has the molecular formula C23H23N3OS and a molecular weight of 389.52 g/mol. Its IUPAC name is (E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID17099142
Molecular FormulaC23H23N3OS
Molecular Weight389.52 g/mol
Exact Mass389.16
IUPAC Name(E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCc1ccc2c(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cccc2n1
InChIInChI=1S/C23H23N3OS/c1-15(2)18-11-8-17(9-12-18)10-14-22(27)26-23(28)25-21-6-4-5-20-19(21)13-7-16(3)24-20/h4-15H,1-3H3,(H2,25,26,27,28)/b14-10+
InChIKeyHIDCXFLURMKVAH-GXDHUFHOSA-N
XLogP5.19
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 55.19
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

N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
(E)-N-[[5-(1H-benzimidazol-2-yl)-2-methylphenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17104304
(E)-N-[(6-hydroxynaphthalen-1-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 6152566
N-(6-methyl-2-pyridinyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5059127
(E)-N-[(4-methoxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 45006533
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1299885
(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
(E)-N-[(3,5-dichloro-2-hydroxyphenyl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22775450
N-(2-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 4667675
N-[(2-methylquinolin-5-yl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17313819
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 6240063

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 17099142) is (E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is Cc1ccc2c(NC(=S)NC(=O)/C=C/c3ccc(C(C)C)cc3)cccc2n1.
What is the InChIKey of (E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is HIDCXFLURMKVAH-GXDHUFHOSA-N. The full InChI is InChI=1S/C23H23N3OS/c1-15(2)18-11-8-17(9-12-18)10-14-22(27)26-23(28)25-21-6-4-5-20-19(21)13-7-16(3)24-20/h4-15H,1-3H3,(H2,25,26,27,28)/b14-10+.
What are the key properties of (E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide?
(E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 389.52 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2-methylquinolin-5-yl)carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 17099142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).