N-(methylsulfanylmethyl)-3-propan-2-ylaniline

C11H17NS — CID 139386106

IUPACN-(methylsulfanylmethyl)-3-propan-2-ylaniline
SMILESCSCNc1cccc(C(C)C)c1
InChIInChI=1S/C11H17NS/c1-9(2)10-5-4-6-11(7-10)12-8-13-3/h4-7,9,12H,8H2,1-3H3
InChIKeyFBWDMUUVEKZAPW-UHFFFAOYSA-N
MW195.33 g/mol
LogP3.54
Rot. Bonds4

About N-(methylsulfanylmethyl)-3-propan-2-ylaniline

N-(methylsulfanylmethyl)-3-propan-2-ylaniline (PubChem CID 139386106) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is N-(methylsulfanylmethyl)-3-propan-2-ylaniline.

Molecular Properties

Compound NameN-(methylsulfanylmethyl)-3-propan-2-ylaniline
PubChem CID139386106
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC NameN-(methylsulfanylmethyl)-3-propan-2-ylaniline
SMILESCSCNc1cccc(C(C)C)c1
InChIInChI=1S/C11H17NS/c1-9(2)10-5-4-6-11(7-10)12-8-13-3/h4-7,9,12H,8H2,1-3H3
InChIKeyFBWDMUUVEKZAPW-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-propan-2-ylanilino)ethanol
CID 28973580
1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
CID 168640793
N-[(2-ethylphenyl)methyl]-3-propan-2-ylaniline
CID 63421353
N-(2-methylsulfonylethyl)-3-propan-2-ylaniline
CID 60719750
methyl 2-(3-propan-2-ylanilino)acetate
CID 20824069
N-[(3-methyl-2-pyridinyl)methyl]-3-propan-2-ylaniline
CID 112650045
N,N-dimethyl-2-(3-propan-2-ylanilino)acetamide
CID 28837936
3-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 29299237
1-(dimethylamino)-3-(3-propan-2-ylanilino)propan-2-ol
CID 60900023
N-(3-ethylsulfonylpropyl)-3-propan-2-ylaniline
CID 65093459
1-(methylsulfanylmethyl)-3-propan-2-ylbenzene
CID 91388847
2-N-(3-propan-2-ylphenyl)propane-1,2-diamine
CID 103387503

Frequently Asked Questions

What is the IUPAC name of N-(methylsulfanylmethyl)-3-propan-2-ylaniline?
The IUPAC name of N-(methylsulfanylmethyl)-3-propan-2-ylaniline (CID 139386106) is N-(methylsulfanylmethyl)-3-propan-2-ylaniline.
What is the SMILES notation for N-(methylsulfanylmethyl)-3-propan-2-ylaniline?
The canonical SMILES for N-(methylsulfanylmethyl)-3-propan-2-ylaniline is CSCNc1cccc(C(C)C)c1.
What is the InChIKey of N-(methylsulfanylmethyl)-3-propan-2-ylaniline?
The InChIKey is FBWDMUUVEKZAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-9(2)10-5-4-6-11(7-10)12-8-13-3/h4-7,9,12H,8H2,1-3H3.
What are the key properties of N-(methylsulfanylmethyl)-3-propan-2-ylaniline?
N-(methylsulfanylmethyl)-3-propan-2-ylaniline has a molecular weight of 195.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methylsulfanylmethyl)-3-propan-2-ylaniline is sourced from PubChem (CID 139386106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).