8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide

C14H14ClN3S — CID 82451391

IUPAC8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
SMILESCN1CCc2nc3ccc(Cl)cc3c(C(N)=S)c2C1
InChIInChI=1S/C14H14ClN3S/c1-18-5-4-12-10(7-18)13(14(16)19)9-6-8(15)2-3-11(9)17-12/h2-3,6H,4-5,7H2,1H3,(H2,16,19)
InChIKeyPDOMWRHJBIDWDJ-UHFFFAOYSA-N
MW291.81 g/mol
LogP2.51
Rot. Bonds1

About 8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide

8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide (PubChem CID 82451391) has the molecular formula C14H14ClN3S and a molecular weight of 291.81 g/mol. Its IUPAC name is 8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide.

Molecular Properties

Compound Name8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
PubChem CID82451391
Molecular FormulaC14H14ClN3S
Molecular Weight291.81 g/mol
Exact Mass291.06
IUPAC Name8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
SMILESCN1CCc2nc3ccc(Cl)cc3c(C(N)=S)c2C1
InChIInChI=1S/C14H14ClN3S/c1-18-5-4-12-10(7-18)13(14(16)19)9-6-8(15)2-3-11(9)17-12/h2-3,6H,4-5,7H2,1H3,(H2,16,19)
InChIKeyPDOMWRHJBIDWDJ-UHFFFAOYSA-N
XLogP2.51
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.81
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
CID 82451410
8-methoxy-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
CID 82452021
(8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)hydrazine
CID 15631971
8-amino-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 110489469
2,6,7-trimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
CID 82450693
2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 933509
7-chloro-2-methyl-10-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine
CID 15631968
8-bromo-7-fluoro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
CID 61357933
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23915968
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23744542
(8-bromo-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanol
CID 82451326
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23991922

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide?
The IUPAC name of 8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide (CID 82451391) is 8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide.
What is the SMILES notation for 8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide?
The canonical SMILES for 8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide is CN1CCc2nc3ccc(Cl)cc3c(C(N)=S)c2C1.
What is the InChIKey of 8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide?
The InChIKey is PDOMWRHJBIDWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3S/c1-18-5-4-12-10(7-18)13(14(16)19)9-6-8(15)2-3-11(9)17-12/h2-3,6H,4-5,7H2,1H3,(H2,16,19).
What are the key properties of 8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide?
8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide has a molecular weight of 291.81 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide is sourced from PubChem (CID 82451391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).