3-anilino-N-(4-methylphenyl)but-2-enethioamide

C17H18N2S — CID 71350568

IUPAC3-anilino-N-(4-methylphenyl)but-2-enethioamide
SMILESCC(=CC(=S)Nc1ccc(C)cc1)Nc1ccccc1
InChIInChI=1S/C17H18N2S/c1-13-8-10-16(11-9-13)19-17(20)12-14(2)18-15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,19,20)
InChIKeyUQOJYMWOQIQRKS-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.75
Rot. Bonds4

About 3-anilino-N-(4-methylphenyl)but-2-enethioamide

3-anilino-N-(4-methylphenyl)but-2-enethioamide (PubChem CID 71350568) has the molecular formula C17H18N2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 3-anilino-N-(4-methylphenyl)but-2-enethioamide.

Molecular Properties

Compound Name3-anilino-N-(4-methylphenyl)but-2-enethioamide
PubChem CID71350568
Molecular FormulaC17H18N2S
Molecular Weight282.41 g/mol
Exact Mass282.12
IUPAC Name3-anilino-N-(4-methylphenyl)but-2-enethioamide
SMILESCC(=CC(=S)Nc1ccc(C)cc1)Nc1ccccc1
InChIInChI=1S/C17H18N2S/c1-13-8-10-16(11-9-13)19-17(20)12-14(2)18-15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,19,20)
InChIKeyUQOJYMWOQIQRKS-UHFFFAOYSA-N
XLogP4.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(E)-3-(4-methylanilino)-N-phenylbut-2-enethioamide
CID 171977784
(E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide
CID 5336042
(E)-3-(methylamino)-N-phenylbut-2-enethioamide
CID 13010912
(Z)-3-hydroxy-N-phenylbut-2-enethioamide
CID 137168826
(E)-3-anilinobut-2-enoic acid
CID 89350388
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
N-[(Z)-1-diphenylphosphorylprop-1-en-2-yl]-4-methylaniline
CID 11782978
N-[(Z)-4-methyliminopent-2-en-2-yl]aniline
CID 23579015
3-(4-ethoxyanilino)-N-(4-hydroxyphenyl)but-2-enethioamide
CID 23933863
N-phenylacetamide;toluene
CID 175205531
(E)-3-(3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 39346765
(Z)-3-(4-chloroanilino)-1-phenylbut-2-en-1-one
CID 5408006

Frequently Asked Questions

What is the IUPAC name of 3-anilino-N-(4-methylphenyl)but-2-enethioamide?
The IUPAC name of 3-anilino-N-(4-methylphenyl)but-2-enethioamide (CID 71350568) is 3-anilino-N-(4-methylphenyl)but-2-enethioamide.
What is the SMILES notation for 3-anilino-N-(4-methylphenyl)but-2-enethioamide?
The canonical SMILES for 3-anilino-N-(4-methylphenyl)but-2-enethioamide is CC(=CC(=S)Nc1ccc(C)cc1)Nc1ccccc1.
What is the InChIKey of 3-anilino-N-(4-methylphenyl)but-2-enethioamide?
The InChIKey is UQOJYMWOQIQRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S/c1-13-8-10-16(11-9-13)19-17(20)12-14(2)18-15-6-4-3-5-7-15/h3-12,18H,1-2H3,(H,19,20).
What are the key properties of 3-anilino-N-(4-methylphenyl)but-2-enethioamide?
3-anilino-N-(4-methylphenyl)but-2-enethioamide has a molecular weight of 282.41 g/mol, XLogP of 4.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-N-(4-methylphenyl)but-2-enethioamide is sourced from PubChem (CID 71350568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).