1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile

C15H18N2S — CID 115242294

IUPAC1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CNCc2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C15H18N2S/c16-10-15(5-6-15)11-17-9-12-3-4-14-13(8-12)2-1-7-18-14/h3-4,8,17H,1-2,5-7,9,11H2
InChIKeyXEIAMQNWDKDUKL-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.12
Rot. Bonds4

About 1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile

1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile (PubChem CID 115242294) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile
PubChem CID115242294
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile
SMILESN#CC1(CNCc2ccc3c(c2)CCCS3)CC1
InChIInChI=1S/C15H18N2S/c16-10-15(5-6-15)11-17-9-12-3-4-14-13(8-12)2-1-7-18-14/h3-4,8,17H,1-2,5-7,9,11H2
InChIKeyXEIAMQNWDKDUKL-UHFFFAOYSA-N
XLogP3.12
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butane-1,4-diamine
CID 115201247
N'-(3,4-dihydro-2H-thiochromen-6-ylmethyl)-N-ethylethane-1,2-diamine
CID 115205876
3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propane-1-thiol
CID 115224925
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
CID 115131281
2-amino-3-(3,4-dihydro-2H-thiochromen-6-ylmethylamino)propan-1-ol
CID 115120610
[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
CID 115229368
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
1-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245288
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile
CID 115130444
1-[(1,3-benzoxazol-6-ylmethylamino)methyl]cyclobutane-1-carbonitrile
CID 115245286
1-(3,4-dihydro-2H-thiochromen-6-yl)-2-methylcyclopropane-1-carbonitrile
CID 116842213
1-[[(2-methyl-3H-benzimidazol-5-yl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242286

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile (CID 115242294) is 1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile is N#CC1(CNCc2ccc3c(c2)CCCS3)CC1.
What is the InChIKey of 1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile?
The InChIKey is XEIAMQNWDKDUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c16-10-15(5-6-15)11-17-9-12-3-4-14-13(8-12)2-1-7-18-14/h3-4,8,17H,1-2,5-7,9,11H2.
What are the key properties of 1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile?
1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile has a molecular weight of 258.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydro-2H-thiochromen-6-ylmethylamino)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).