3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile

C10H14N2S — CID 47007636

IUPAC3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
SMILESCc1ccsc1CN(C)CCC#N
InChIInChI=1S/C10H14N2S/c1-9-4-7-13-10(9)8-12(2)6-3-5-11/h4,7H,3,6,8H2,1-2H3
InChIKeyCCTCTYOTNUCFCZ-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.40
Rot. Bonds4

About 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile

3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile (PubChem CID 47007636) has the molecular formula C10H14N2S and a molecular weight of 194.30 g/mol. Its IUPAC name is 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
PubChem CID47007636
Molecular FormulaC10H14N2S
Molecular Weight194.30 g/mol
Exact Mass194.09
IUPAC Name3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile
SMILESCc1ccsc1CN(C)CCC#N
InChIInChI=1S/C10H14N2S/c1-9-4-7-13-10(9)8-12(2)6-3-5-11/h4,7H,3,6,8H2,1-2H3
InChIKeyCCTCTYOTNUCFCZ-UHFFFAOYSA-N
XLogP2.40
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile (CID 47007636) is 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile is Cc1ccsc1CN(C)CCC#N.
What is the InChIKey of 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile?
The InChIKey is CCTCTYOTNUCFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S/c1-9-4-7-13-10(9)8-12(2)6-3-5-11/h4,7H,3,6,8H2,1-2H3.
What are the key properties of 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile?
3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile has a molecular weight of 194.30 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3-methylthiophen-2-yl)methyl]amino]propanenitrile is sourced from PubChem (CID 47007636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).