3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione

C12H11ClN2S — CID 174531516

IUPAC3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione
SMILESC=CCc1c(N)c(=S)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C12H11ClN2S/c1-2-3-9-8-5-4-7(13)6-10(8)15-12(16)11(9)14/h2,4-6H,1,3,14H2,(H,15,16)
InChIKeyMBOFNPCMBIHDMP-UHFFFAOYSA-N
MW250.75 g/mol
LogP3.86
Rot. Bonds2

About 3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione

3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione (PubChem CID 174531516) has the molecular formula C12H11ClN2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione.

Molecular Properties

Compound Name3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione
PubChem CID174531516
Molecular FormulaC12H11ClN2S
Molecular Weight250.75 g/mol
Exact Mass250.03
IUPAC Name3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione
SMILESC=CCc1c(N)c(=S)[nH]c2cc(Cl)ccc12
InChIInChI=1S/C12H11ClN2S/c1-2-3-9-8-5-4-7(13)6-10(8)15-12(16)11(9)14/h2,4-6H,1,3,14H2,(H,15,16)
InChIKeyMBOFNPCMBIHDMP-UHFFFAOYSA-N
XLogP3.86
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-prop-2-enyl-9H-carbazol-2-ol
CID 25143902
2-(6-chloro-2-methyl-1H-indol-3-yl)ethanamine
CID 28806617
2,9-dichloro-5,12-dihydroquinolino[2,3-b]acridine-7,14-dithione
CID 14178328
3-prop-2-enyl-1H-indol-2-ol
CID 141031189
2-(6-chloro-2-methyl-1H-indol-3-yl)-N-ethylethanamine
CID 82496918
ethyl 2-but-3-enyl-5-chloro-1H-indole-3-carboxylate
CID 23726084
2-(6-chloro-3-methyl-1H-indol-2-yl)propan-2-amine
CID 84624306
7-chloro-9H-pyrido[3,4-b]indol-3-amine
CID 115030362
3,4-dichloro-2,6-bis(prop-2-enyl)aniline
CID 88739383
6-chloro-2-(6-chloro-3-oxido-1H-indol-2-yl)-1H-indol-3-olate
CID 101005801
(4R)-2-benzyl-7-chloro-4-ethenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71745210
7-chloro-4-methyl-9H-carbazol-2-amine
CID 174859290

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione?
The IUPAC name of 3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione (CID 174531516) is 3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione.
What is the SMILES notation for 3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione?
The canonical SMILES for 3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione is C=CCc1c(N)c(=S)[nH]c2cc(Cl)ccc12.
What is the InChIKey of 3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione?
The InChIKey is MBOFNPCMBIHDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2S/c1-2-3-9-8-5-4-7(13)6-10(8)15-12(16)11(9)14/h2,4-6H,1,3,14H2,(H,15,16).
What are the key properties of 3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione?
3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione has a molecular weight of 250.75 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-chloro-4-prop-2-enyl-1H-quinoline-2-thione is sourced from PubChem (CID 174531516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).