4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide

C14H15N3O2S2 — CID 43669686

IUPAC4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H15N3O2S2/c15-14(20)11-9-16-12-4-2-1-3-10(12)13(11)17-5-7-21(18,19)8-6-17/h1-4,9H,5-8H2,(H2,15,20)
InChIKeyCWIQHBZUBPYYKN-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.10
Rot. Bonds2

About 4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide

4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide (PubChem CID 43669686) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide
PubChem CID43669686
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide
SMILESNC(=S)c1cnc2ccccc2c1N1CCS(=O)(=O)CC1
InChIInChI=1S/C14H15N3O2S2/c15-14(20)11-9-16-12-4-2-1-3-10(12)13(11)17-5-7-21(18,19)8-6-17/h1-4,9H,5-8H2,(H2,15,20)
InChIKeyCWIQHBZUBPYYKN-UHFFFAOYSA-N
XLogP1.10
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(azocan-1-yl)quinoline-3-carbothioamide
CID 43669619
4-(azepan-1-yl)quinoline-3-carbothioamide
CID 43669568
4-thiomorpholin-4-ylquinoline-3-carbothioamide
CID 43669618
4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbonitrile
CID 43669154
4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide
CID 102957995
4-(2-ethylpiperidin-1-yl)quinoline-3-carbothioamide
CID 43669635
4-(dimethylamino)quinoline-3-carbothioamide
CID 43669612
4-(2,5-dimethylmorpholin-4-yl)quinoline-3-carbothioamide
CID 43669671
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide
CID 107468961
4-[(2-methylpropan-2-yl)oxy]quinoline-3-carbothioamide
CID 43669739
4-[4-(hydroxymethyl)piperidin-1-yl]quinoline-3-carboximidamide
CID 43669800
2-[1-(3-carbamoylquinolin-4-yl)azetidin-3-yl]acetic acid
CID 64617657

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide?
The IUPAC name of 4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide (CID 43669686) is 4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide?
The canonical SMILES for 4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide is NC(=S)c1cnc2ccccc2c1N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide?
The InChIKey is CWIQHBZUBPYYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c15-14(20)11-9-16-12-4-2-1-3-10(12)13(11)17-5-7-21(18,19)8-6-17/h1-4,9H,5-8H2,(H2,15,20).
What are the key properties of 4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide?
4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide has a molecular weight of 321.43 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-1,4-thiazinan-4-yl)quinoline-3-carbothioamide is sourced from PubChem (CID 43669686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).