2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile

C12H12N2S — CID 62354299

IUPAC2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(SC)cc1
InChIInChI=1S/C12H12N2S/c1-3-8-14-12(9-13)10-4-6-11(15-2)7-5-10/h1,4-7,12,14H,8H2,2H3
InChIKeyZMKUNZVVUMKUBN-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.20
Rot. Bonds4

About 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile

2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile (PubChem CID 62354299) has the molecular formula C12H12N2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile
PubChem CID62354299
Molecular FormulaC12H12N2S
Molecular Weight216.31 g/mol
Exact Mass216.07
IUPAC Name2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(SC)cc1
InChIInChI=1S/C12H12N2S/c1-3-8-14-12(9-13)10-4-6-11(15-2)7-5-10/h1,4-7,12,14H,8H2,2H3
InChIKeyZMKUNZVVUMKUBN-UHFFFAOYSA-N
XLogP2.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354695
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354503
2-(4-methylsulfanylphenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817147
2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62355288
methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
CID 55063060
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355305
2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 65096153
3-[cyano-(prop-2-ynylamino)methyl]benzonitrile
CID 62354501
N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine
CID 103903628
2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile
CID 54887323
2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile
CID 62354902
1-(4-methylsulfanylphenyl)-2-(propan-2-ylamino)ethanol;hydrochloride
CID 172687995

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile?
The IUPAC name of 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile (CID 62354299) is 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile.
What is the SMILES notation for 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile?
The canonical SMILES for 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile is C#CCNC(C#N)c1ccc(SC)cc1.
What is the InChIKey of 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile?
The InChIKey is ZMKUNZVVUMKUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S/c1-3-8-14-12(9-13)10-4-6-11(15-2)7-5-10/h1,4-7,12,14H,8H2,2H3.
What are the key properties of 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile?
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile has a molecular weight of 216.31 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile is sourced from PubChem (CID 62354299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).