methyl 4-(2-methylpropyl)benzenecarboximidothioate

C12H17NS — CID 116827867

IUPACmethyl 4-(2-methylpropyl)benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1ccc(CC(C)C)cc1
InChIInChI=1S/C12H17NS/c1-9(2)8-10-4-6-11(7-5-10)12(13)14-3/h4-7,9,13H,8H2,1-3H3/b13-12-
InChIKeyNMVIKEIDYCLZQS-SEYXRHQNSA-N
MW207.34 g/mol
LogP3.57
Rot. Bonds3

About methyl 4-(2-methylpropyl)benzenecarboximidothioate

methyl 4-(2-methylpropyl)benzenecarboximidothioate (PubChem CID 116827867) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is methyl 4-(2-methylpropyl)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl 4-(2-methylpropyl)benzenecarboximidothioate
PubChem CID116827867
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Namemethyl 4-(2-methylpropyl)benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1ccc(CC(C)C)cc1
InChIInChI=1S/C12H17NS/c1-9(2)8-10-4-6-11(7-5-10)12(13)14-3/h4-7,9,13H,8H2,1-3H3/b13-12-
InChIKeyNMVIKEIDYCLZQS-SEYXRHQNSA-N
XLogP3.57
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-methylpropyl)phenyl]ethanimidamide
CID 58177919
1-[1-chloro-2,2-bis(methylsulfanyl)ethenyl]-4-(2-methylpropyl)benzene
CID 12819462
1-[4-(2-methylpropyl)phenyl]-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 53434068
1-(2-methylpropyl)-4-[(1Z)-1-methylsulfanylbuta-1,3-dienyl]benzene
CID 143670977
1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 10176333
N'-hydroxy-4-(2-methylpropyl)benzenecarboximidamide
CID 96670524
(2S)-2-[4-(2-methylpropyl)phenyl]propanimidamide
CID 6954288
ethane;1-(2-methylpropyl)-4-prop-1-en-2-ylbenzene
CID 144516269
(Z)-2-[4-(2-methylpropyl)phenyl]but-2-en-1-imine;toluene
CID 144956775
1-(2-methylpropyl)-4-[1-[4-(2-methylpropyl)phenyl]ethyl]benzene
CID 11044622
1-(2-methylpropyl)-4-(propan-2-ylsulfanylmethyl)benzene
CID 147950088
1-[4-(2-methylpropyl)phenyl]-3-sulfanylpropan-1-one
CID 94684203

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylpropyl)benzenecarboximidothioate?
The IUPAC name of methyl 4-(2-methylpropyl)benzenecarboximidothioate (CID 116827867) is methyl 4-(2-methylpropyl)benzenecarboximidothioate.
What is the SMILES notation for methyl 4-(2-methylpropyl)benzenecarboximidothioate?
The canonical SMILES for methyl 4-(2-methylpropyl)benzenecarboximidothioate is [H]/N=C(\SC)c1ccc(CC(C)C)cc1.
What is the InChIKey of methyl 4-(2-methylpropyl)benzenecarboximidothioate?
The InChIKey is NMVIKEIDYCLZQS-SEYXRHQNSA-N. The full InChI is InChI=1S/C12H17NS/c1-9(2)8-10-4-6-11(7-5-10)12(13)14-3/h4-7,9,13H,8H2,1-3H3/b13-12-.
What are the key properties of methyl 4-(2-methylpropyl)benzenecarboximidothioate?
methyl 4-(2-methylpropyl)benzenecarboximidothioate has a molecular weight of 207.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylpropyl)benzenecarboximidothioate is sourced from PubChem (CID 116827867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).