3-(4-methylanilino)butanethial

C11H15NS — CID 18924448

IUPAC3-(4-methylanilino)butanethial
SMILESCc1ccc(NC(C)CC=S)cc1
InChIInChI=1S/C11H15NS/c1-9-3-5-11(6-4-9)12-10(2)7-8-13/h3-6,8,10,12H,7H2,1-2H3
InChIKeyVXHCYAYWFLFPJZ-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.19
Rot. Bonds4

About 3-(4-methylanilino)butanethial

3-(4-methylanilino)butanethial (PubChem CID 18924448) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 3-(4-methylanilino)butanethial.

Molecular Properties

Compound Name3-(4-methylanilino)butanethial
PubChem CID18924448
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name3-(4-methylanilino)butanethial
SMILESCc1ccc(NC(C)CC=S)cc1
InChIInChI=1S/C11H15NS/c1-9-3-5-11(6-4-9)12-10(2)7-8-13/h3-6,8,10,12H,7H2,1-2H3
InChIKeyVXHCYAYWFLFPJZ-UHFFFAOYSA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-methylphenyl)propane-1,2-diamine
CID 12693167
N-hex-5-en-2-yl-4-methylaniline
CID 75525041
1-N,1-N'-bis(4-methylphenyl)ethane-1,1-diamine
CID 87484866
(4S)-4-(4-methylanilino)pentan-1-ol
CID 94830686
N-(1-tert-butylsulfanylpropan-2-yl)-4-methylaniline
CID 115916778
1-N-(4-methylpentan-2-yl)-4-N-[4-(4-methylpentan-2-ylamino)phenyl]-4-N-(4-methylphenyl)benzene-1,4-diamine
CID 178132403
1-N,4-N-bis(5-methylhexan-2-yl)benzene-1,4-diamine
CID 159136598
N-(1-methoxyethyl)-4-methylaniline
CID 174872064
N-(difluoromethyl)-4-methylaniline;ethane
CID 170790266
4-N-(4-methylpentan-2-yl)-2-(4-methylphenyl)benzene-1,4-diamine
CID 174953219
N-[1-(3,4-dimethylphenyl)ethyl]-4-methylaniline
CID 43094074
(2S)-2-(4-chloroanilino)propan-1-ol
CID 66929513

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylanilino)butanethial?
The IUPAC name of 3-(4-methylanilino)butanethial (CID 18924448) is 3-(4-methylanilino)butanethial.
What is the SMILES notation for 3-(4-methylanilino)butanethial?
The canonical SMILES for 3-(4-methylanilino)butanethial is Cc1ccc(NC(C)CC=S)cc1.
What is the InChIKey of 3-(4-methylanilino)butanethial?
The InChIKey is VXHCYAYWFLFPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-9-3-5-11(6-4-9)12-10(2)7-8-13/h3-6,8,10,12H,7H2,1-2H3.
What are the key properties of 3-(4-methylanilino)butanethial?
3-(4-methylanilino)butanethial has a molecular weight of 193.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylanilino)butanethial is sourced from PubChem (CID 18924448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).