(E)-3-(methylamino)-N-phenylbut-2-enethioamide

C11H14N2S — CID 13010912

IUPAC(E)-3-(methylamino)-N-phenylbut-2-enethioamide
SMILESCN/C(C)=C/C(=S)Nc1ccccc1
InChIInChI=1S/C11H14N2S/c1-9(12-2)8-11(14)13-10-6-4-3-5-7-10/h3-8,12H,1-2H3,(H,13,14)/b9-8+
InChIKeyMTYFPQDBBKYQPS-CMDGGOBGSA-N
MW206.31 g/mol
LogP2.55
Rot. Bonds3

About (E)-3-(methylamino)-N-phenylbut-2-enethioamide

(E)-3-(methylamino)-N-phenylbut-2-enethioamide (PubChem CID 13010912) has the molecular formula C11H14N2S and a molecular weight of 206.31 g/mol. Its IUPAC name is (E)-3-(methylamino)-N-phenylbut-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(methylamino)-N-phenylbut-2-enethioamide
PubChem CID13010912
Molecular FormulaC11H14N2S
Molecular Weight206.31 g/mol
Exact Mass206.09
IUPAC Name(E)-3-(methylamino)-N-phenylbut-2-enethioamide
SMILESCN/C(C)=C/C(=S)Nc1ccccc1
InChIInChI=1S/C11H14N2S/c1-9(12-2)8-11(14)13-10-6-4-3-5-7-10/h3-8,12H,1-2H3,(H,13,14)/b9-8+
InChIKeyMTYFPQDBBKYQPS-CMDGGOBGSA-N
XLogP2.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 52.55
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

(Z)-3-hydroxy-N-phenylbut-2-enethioamide
CID 137168826
3-anilino-N-(4-methylphenyl)but-2-enethioamide
CID 71350568
(E)-3-(4-methylanilino)-N-phenylbut-2-enethioamide
CID 171977784
(E)-3-(4-methoxyanilino)-N-phenylbut-2-enethioamide
CID 5336042
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
(E)-3-hydroxy-N-phenylprop-2-enethioamide
CID 137263718
(E)-3-anilinobut-2-enoic acid
CID 89350388
(E)-N',2-dimethyl-N-phenylbut-2-enediamide
CID 69341649
1-(methylamino)-3-phenylthiourea
CID 13456646
N-[(Z)-4-methyliminopent-2-en-2-yl]aniline
CID 23579015
(E)-3-ethoxy-N-phenylprop-2-enethioamide
CID 84820403
(E)-2-methyl-N,3-diphenylprop-2-enethioamide
CID 13266209

Frequently Asked Questions

What is the IUPAC name of (E)-3-(methylamino)-N-phenylbut-2-enethioamide?
The IUPAC name of (E)-3-(methylamino)-N-phenylbut-2-enethioamide (CID 13010912) is (E)-3-(methylamino)-N-phenylbut-2-enethioamide.
What is the SMILES notation for (E)-3-(methylamino)-N-phenylbut-2-enethioamide?
The canonical SMILES for (E)-3-(methylamino)-N-phenylbut-2-enethioamide is CN/C(C)=C/C(=S)Nc1ccccc1.
What is the InChIKey of (E)-3-(methylamino)-N-phenylbut-2-enethioamide?
The InChIKey is MTYFPQDBBKYQPS-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H14N2S/c1-9(12-2)8-11(14)13-10-6-4-3-5-7-10/h3-8,12H,1-2H3,(H,13,14)/b9-8+.
What are the key properties of (E)-3-(methylamino)-N-phenylbut-2-enethioamide?
(E)-3-(methylamino)-N-phenylbut-2-enethioamide has a molecular weight of 206.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(methylamino)-N-phenylbut-2-enethioamide is sourced from PubChem (CID 13010912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).