(E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide

C12H15NS — CID 126661898

IUPAC(E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide
SMILESC/C=C(\C)C(=S)Nc1ccccc1C
InChIInChI=1S/C12H15NS/c1-4-9(2)12(14)13-11-8-6-5-7-10(11)3/h4-8H,1-3H3,(H,13,14)/b9-4+
InChIKeyWMIUGYULFUDMSC-RUDMXATFSA-N
MW205.33 g/mol
LogP3.70
Rot. Bonds2

About (E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide

(E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide (PubChem CID 126661898) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is (E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide.

Molecular Properties

Compound Name(E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide
PubChem CID126661898
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name(E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide
SMILESC/C=C(\C)C(=S)Nc1ccccc1C
InChIInChI=1S/C12H15NS/c1-4-9(2)12(14)13-11-8-6-5-7-10(11)3/h4-8H,1-3H3,(H,13,14)/b9-4+
InChIKeyWMIUGYULFUDMSC-RUDMXATFSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-but-2-en-2-yl-2-methylaniline
CID 74062995
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ethane;1-methyl-3-(2-methylphenyl)thiourea
CID 90811934
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
N-(2-methylphenyl)-2-oxopropanamide
CID 82125210
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
2-methyl-N-[(E)-4-(2-methylphenyl)iminopent-2-en-2-yl]aniline
CID 23578391
1-(4-methoxy-2-methylphenyl)-3-(2-methylphenyl)thiourea
CID 19678122
1-imino-3-(2-methylphenyl)thiourea
CID 175716953
2-methyl-N-[(4E)-4-methylhexa-1,4-dien-3-yl]aniline
CID 166994856
(2-methylphenyl)urea;phosphane
CID 175888509
N-(2-methylphenyl)-3-oxobutanamide
CID 7154

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide?
The IUPAC name of (E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide (CID 126661898) is (E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide.
What is the SMILES notation for (E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide?
The canonical SMILES for (E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide is C/C=C(\C)C(=S)Nc1ccccc1C.
What is the InChIKey of (E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide?
The InChIKey is WMIUGYULFUDMSC-RUDMXATFSA-N. The full InChI is InChI=1S/C12H15NS/c1-4-9(2)12(14)13-11-8-6-5-7-10(11)3/h4-8H,1-3H3,(H,13,14)/b9-4+.
What are the key properties of (E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide?
(E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide has a molecular weight of 205.33 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide is sourced from PubChem (CID 126661898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).