4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile

C14H14N4S2 — CID 115685301

IUPAC4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1NCC1CSCCS1
InChIInChI=1S/C14H14N4S2/c15-7-13-14(16-8-10-9-19-5-6-20-10)11-3-1-2-4-12(11)17-18-13/h1-4,10H,5-6,8-9H2,(H,16,17)
InChIKeyCXWNHYYLZWUFHG-UHFFFAOYSA-N
MW302.43 g/mol
LogP2.76
Rot. Bonds3

About 4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile

4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile (PubChem CID 115685301) has the molecular formula C14H14N4S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is 4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile
PubChem CID115685301
Molecular FormulaC14H14N4S2
Molecular Weight302.43 g/mol
Exact Mass302.07
IUPAC Name4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile
SMILESN#Cc1nnc2ccccc2c1NCC1CSCCS1
InChIInChI=1S/C14H14N4S2/c15-7-13-14(16-8-10-9-19-5-6-20-10)11-3-1-2-4-12(11)17-18-13/h1-4,10H,5-6,8-9H2,(H,16,17)
InChIKeyCXWNHYYLZWUFHG-UHFFFAOYSA-N
XLogP2.76
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2,2,3,3-tetramethylcyclopropyl)methylamino]cinnoline-3-carbonitrile
CID 79359952
4-[(3-hydroxycyclopentyl)methylamino]cinnoline-3-carbonitrile
CID 103269781
4-(pyrrolidin-3-ylmethylamino)cinnoline-3-carbonitrile
CID 80563975
4-(oxan-3-ylmethylamino)cinnoline-3-carbonitrile
CID 64898322
4-[(2-amino-2-cyclopropylethyl)amino]cinnoline-3-carbonitrile
CID 115301445
4-(6,7-dihydro-4H-thieno[3,2-c]pyran-4-ylmethylamino)cinnoline-3-carbonitrile
CID 91643501
4-[(1-ethylcyclobutyl)methylamino]cinnoline-3-carbonitrile
CID 103741750
4-(2,2,3-trimethylbutylamino)cinnoline-3-carbonitrile
CID 102609039
4-[(1-propylcyclopropyl)methylamino]cinnoline-3-carbonitrile
CID 103761703
4-(2-ethoxyethylamino)cinnoline-3-carbonitrile
CID 64900269
4-(2-pyridin-4-ylethylamino)cinnoline-3-carbonitrile
CID 64900702
4-[(2-ethyl-2-hydroxybutyl)amino]cinnoline-3-carbonitrile
CID 64982839

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile?
The IUPAC name of 4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile (CID 115685301) is 4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile.
What is the SMILES notation for 4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile?
The canonical SMILES for 4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile is N#Cc1nnc2ccccc2c1NCC1CSCCS1.
What is the InChIKey of 4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile?
The InChIKey is CXWNHYYLZWUFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S2/c15-7-13-14(16-8-10-9-19-5-6-20-10)11-3-1-2-4-12(11)17-18-13/h1-4,10H,5-6,8-9H2,(H,16,17).
What are the key properties of 4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile?
4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile has a molecular weight of 302.43 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dithian-2-ylmethylamino)cinnoline-3-carbonitrile is sourced from PubChem (CID 115685301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).