3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile

C10H12N2S — CID 143029404

IUPAC3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile
SMILESN#CC1=C(N)CSC2=C1CCCC2
InChIInChI=1S/C10H12N2S/c11-5-8-7-3-1-2-4-10(7)13-6-9(8)12/h1-4,6,12H2
InChIKeyCSZDWKHRIUGUKX-UHFFFAOYSA-N
MW192.29 g/mol
LogP2.30
Rot. Bonds

About 3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile

3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile (PubChem CID 143029404) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile
PubChem CID143029404
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile
SMILESN#CC1=C(N)CSC2=C1CCCC2
InChIInChI=1S/C10H12N2S/c11-5-8-7-3-1-2-4-10(7)13-6-9(8)12/h1-4,6,12H2
InChIKeyCSZDWKHRIUGUKX-UHFFFAOYSA-N
XLogP2.30
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(1Z)-cyclodecene-1,2-diamine
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2-aminocyclopentene-1-carbonitrile;methanimidamide
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CID 601417
2-amino-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonitrile
CID 605976
2-amino-4-(furan-2-yl)-5,6,7,8-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
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pentacyclo[14.12.0.02,15.08,23.09,22]octacosa-1(16),2(15),8,22-tetraene
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ethyl (1R,2S)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
CID 668102
ethyl (1S,2R)-3-amino-2,4-dicyano-1-phenyl-5,6,7,8-tetrahydro-1H-naphthalene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile?
The IUPAC name of 3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile (CID 143029404) is 3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile.
What is the SMILES notation for 3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile?
The canonical SMILES for 3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile is N#CC1=C(N)CSC2=C1CCCC2.
What is the InChIKey of 3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile?
The InChIKey is CSZDWKHRIUGUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c11-5-8-7-3-1-2-4-10(7)13-6-9(8)12/h1-4,6,12H2.
What are the key properties of 3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile?
3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile has a molecular weight of 192.29 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5,6,7,8-tetrahydro-2H-thiochromene-4-carbonitrile is sourced from PubChem (CID 143029404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).