3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine

C16H13ClN4S — CID 3292221

IUPAC3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine
SMILESCSc1ccc(C=NNc2nc3ccccc3nc2Cl)cc1
InChIInChI=1S/C16H13ClN4S/c1-22-12-8-6-11(7-9-12)10-18-21-16-15(17)19-13-4-2-3-5-14(13)20-16/h2-10H,1H3,(H,20,21)
InChIKeyXNUMBFCBPBSHLB-UHFFFAOYSA-N
MW328.83 g/mol
LogP4.45
Rot. Bonds4

About 3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine

3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine (PubChem CID 3292221) has the molecular formula C16H13ClN4S and a molecular weight of 328.83 g/mol. Its IUPAC name is 3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine
PubChem CID3292221
Molecular FormulaC16H13ClN4S
Molecular Weight328.83 g/mol
Exact Mass328.05
IUPAC Name3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine
SMILESCSc1ccc(C=NNc2nc3ccccc3nc2Cl)cc1
InChIInChI=1S/C16H13ClN4S/c1-22-12-8-6-11(7-9-12)10-18-21-16-15(17)19-13-4-2-3-5-14(13)20-16/h2-10H,1H3,(H,20,21)
InChIKeyXNUMBFCBPBSHLB-UHFFFAOYSA-N
XLogP4.45
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-[(3-chloroquinoxalin-2-yl)hydrazinylidene]methyl]benzoate
CID 56725889
3-chloro-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoxalin-2-amine
CID 56725881
3-chloro-N-[(Z)-(2-chlorophenyl)methylideneamino]quinoxalin-2-amine
CID 6243010
N-[(4-chlorophenyl)methylideneamino]-3-(trifluoromethyl)quinoxalin-2-amine
CID 3835429
2-N,3-N-bis[[4-(diethylamino)phenyl]methylideneamino]quinoxaline-2,3-diamine
CID 3339070
N-[(4-chlorophenyl)methylideneamino]-3-[(E)-2-thiophen-2-ylethenyl]quinoxalin-2-amine
CID 7201323
3-benzyl-N-[(E)-benzylideneamino]quinoxalin-2-amine
CID 52949864
4-chloro-N-[(Z)-(4-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 5409694
5-methyl-3-N-[(Z)-(4-methylsulfanylphenyl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 6393141
2-(benzotriazol-1-yl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 4987326
N-[[4-(2-chlorophenyl)sulfanylphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618079
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-(methylsulfonylmethyl)quinoxalin-2-amine
CID 177392301

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine?
The IUPAC name of 3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine (CID 3292221) is 3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine.
What is the SMILES notation for 3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine?
The canonical SMILES for 3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine is CSc1ccc(C=NNc2nc3ccccc3nc2Cl)cc1.
What is the InChIKey of 3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine?
The InChIKey is XNUMBFCBPBSHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4S/c1-22-12-8-6-11(7-9-12)10-18-21-16-15(17)19-13-4-2-3-5-14(13)20-16/h2-10H,1H3,(H,20,21).
What are the key properties of 3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine?
3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine has a molecular weight of 328.83 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-methylsulfanylphenyl)methylideneamino]quinoxalin-2-amine is sourced from PubChem (CID 3292221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).