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

C15H16ClN3S — CID 82451410

IUPAC8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
SMILESCCN1CCc2nc3ccc(Cl)cc3c(C(N)=S)c2C1
InChIInChI=1S/C15H16ClN3S/c1-2-19-6-5-13-11(8-19)14(15(17)20)10-7-9(16)3-4-12(10)18-13/h3-4,7H,2,5-6,8H2,1H3,(H2,17,20)
InChIKeyYFQUTFUDAVCCCJ-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.90
Rot. Bonds2

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

8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide (PubChem CID 82451410) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide.

Molecular Properties

Compound Name8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
PubChem CID82451410
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
SMILESCCN1CCc2nc3ccc(Cl)cc3c(C(N)=S)c2C1
InChIInChI=1S/C15H16ClN3S/c1-2-19-6-5-13-11(8-19)14(15(17)20)10-7-9(16)3-4-12(10)18-13/h3-4,7H,2,5-6,8H2,1H3,(H2,17,20)
InChIKeyYFQUTFUDAVCCCJ-UHFFFAOYSA-N
XLogP2.90
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.90
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-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
CID 82451391
2-ethyl-8-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbohydrazide
CID 82450420
8-methoxy-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
CID 82452021
N-(4-chloro-2-pyridinyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792777
1-(2-ethyl-7,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)ethanone
CID 82451050
2-ethyl-7,9-difluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
CID 61360264
phenacyl 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999629
6,7-dichloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
CID 60984693
(E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid
CID 82451534
(8-chloro-2-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)hydrazine
CID 15631971
4-amino-2-[(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbonyl)amino]-4-oxobutanoic acid
CID 108804809
[3-(4-chlorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]-(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)methanone
CID 108743491

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide?
The IUPAC name of 8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide (CID 82451410) is 8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide.
What is the SMILES notation for 8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide?
The canonical SMILES for 8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide is CCN1CCc2nc3ccc(Cl)cc3c(C(N)=S)c2C1.
What is the InChIKey of 8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide?
The InChIKey is YFQUTFUDAVCCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-2-19-6-5-13-11(8-19)14(15(17)20)10-7-9(16)3-4-12(10)18-13/h3-4,7H,2,5-6,8H2,1H3,(H2,17,20).
What are the key properties of 8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide?
8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide has a molecular weight of 305.83 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide is sourced from PubChem (CID 82451410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).