CID 166625050

C13H13ClInN4S — CID 166625050

IUPAC—
SMILESCN(C)/C(=N/N=C/c1ccc2ccccc2n1)S[In]Cl
InChIInChI=1S/C13H14N4S.ClH.In/c1-17(2)13(18)16-14-9-11-8-7-10-5-3-4-6-12(10)15-11;;/h3-9H,1-2H3,(H,16,18);1H;/q;;+2/p-2/b14-9+;;
InChIKeyUONWAYHNZCSNIT-CAJRCRMVSA-L
MW407.61 g/mol
LogP2.99
Rot. Bonds3

About CID 166625050

CID 166625050 (PubChem CID 166625050) has the molecular formula C13H13ClInN4S and a molecular weight of 407.61 g/mol.

Molecular Properties

Compound NameCID 166625050
PubChem CID166625050
Molecular FormulaC13H13ClInN4S
Molecular Weight407.61 g/mol
Exact Mass406.96
IUPAC Name—
SMILESCN(C)/C(=N/N=C/c1ccc2ccccc2n1)S[In]Cl
InChIInChI=1S/C13H14N4S.ClH.In/c1-17(2)13(18)16-14-9-11-8-7-10-5-3-4-6-12(10)15-11;;/h3-9H,1-2H3,(H,16,18);1H;/q;;+2/p-2/b14-9+;;
InChIKeyUONWAYHNZCSNIT-CAJRCRMVSA-L
XLogP2.99
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-quinolin-2-yl-N-[(Z)-quinolin-2-ylmethylideneamino]methanimine
CID 6299697
ethyl N'-(quinolin-2-ylmethylideneamino)carbamimidothioate
CID 75275277
1-nitro-2-[(E)-quinolin-2-ylmethylideneamino]guanidine
CID 14001038
1-quinolin-2-yl-N-[2-(quinolin-2-ylmethylideneamino)ethyl]methanimine
CID 68976214
4-N,6-N-dimethyl-4-N,6-N-bis[(E)-quinolin-2-ylmethylideneamino]pyrimidine-4,6-diamine
CID 177496979
N-phenyl-1-quinolin-2-ylmethanimine
CID 13120185
2-(2-chloroprop-1-enyl)quinoline
CID 173335992
N-(2-methoxyphenyl)-1-quinolin-2-ylmethanimine
CID 1284720
4-methoxy-N-(quinolin-2-ylmethylideneamino)benzamide
CID 54345301
4-hydroxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide
CID 139203008
N-cyclopentyl-1-quinolin-2-ylmethanimine
CID 142726970
quinoline-2-carbaldehyde;hydrate
CID 158547927

Frequently Asked Questions

What is the IUPAC name of CID 166625050?
The IUPAC name of CID 166625050 (CID 166625050) is not available.
What is the SMILES notation for CID 166625050?
The canonical SMILES for CID 166625050 is CN(C)/C(=N/N=C/c1ccc2ccccc2n1)S[In]Cl.
What is the InChIKey of CID 166625050?
The InChIKey is UONWAYHNZCSNIT-CAJRCRMVSA-L. The full InChI is InChI=1S/C13H14N4S.ClH.In/c1-17(2)13(18)16-14-9-11-8-7-10-5-3-4-6-12(10)15-11;;/h3-9H,1-2H3,(H,16,18);1H;/q;;+2/p-2/b14-9+;;.
What are the key properties of CID 166625050?
CID 166625050 has a molecular weight of 407.61 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166625050 is sourced from PubChem (CID 166625050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).