N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide

C10H20N2O2S2 — CID 102883055

IUPACN-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide
SMILESCCCCNC(=S)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C10H20N2O2S2/c1-3-4-5-11-10(15)12-6-7-16(13,14)8-9(12)2/h9H,3-8H2,1-2H3,(H,11,15)
InChIKeyKQWAZAZEIUQAKN-UHFFFAOYSA-N
MW264.42 g/mol
LogP0.78
Rot. Bonds3

About N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide

N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide (PubChem CID 102883055) has the molecular formula C10H20N2O2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide.

Molecular Properties

Compound NameN-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide
PubChem CID102883055
Molecular FormulaC10H20N2O2S2
Molecular Weight264.42 g/mol
Exact Mass264.10
IUPAC NameN-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide
SMILESCCCCNC(=S)N1CCS(=O)(=O)CC1C
InChIInChI=1S/C10H20N2O2S2/c1-3-4-5-11-10(15)12-6-7-16(13,14)8-9(12)2/h9H,3-8H2,1-2H3,(H,11,15)
InChIKeyKQWAZAZEIUQAKN-UHFFFAOYSA-N
XLogP0.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(Piperidylthioxomethyl)amino]thiolane-1,1-dione
CID 2906463
1-Cyclohexyl-3-(1,1-dioxidotetrahydrothiophen-3-yl)-1-methylthiourea
CID 2905889
3-Methyl-3-[(piperidylthioxomethyl)amino]thiolane-1,1-dione
CID 2906592
Thiourea, N-[4-(methylsulfinyl)butyl]-N'-[4-(methylsulfonyl)butyl]-
CID 10019423
N-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]propan-2-amine
CID 58786935
4-methyl-N-(4-(methylsulfinyl)butyl)piperazine-1-carbothioamide
CID 86685796
N-(4-methylsulfinylbutyl)piperidine-1-carbothioamide
CID 87098311
4-Pentylsulfonylpiperidine-1-carbothioamide
CID 87496939
N-(4-methylsulfinylbutyl)piperazine-1-carbothioamide
CID 153905184
4-Butan-2-yl-1,1-dioxo-1,4-thiazinan-3-amine
CID 175834708
1-(1,1-Dioxothiolan-3-yl)-3-propan-2-ylthiourea
CID 3366776
1,3-Bis(1,1-dioxothiolan-3-yl)-1-propylthiourea
CID 3747570

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide?
The IUPAC name of N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide (CID 102883055) is N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide.
What is the SMILES notation for N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide?
The canonical SMILES for N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide is CCCCNC(=S)N1CCS(=O)(=O)CC1C.
What is the InChIKey of N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide?
The InChIKey is KQWAZAZEIUQAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S2/c1-3-4-5-11-10(15)12-6-7-16(13,14)8-9(12)2/h9H,3-8H2,1-2H3,(H,11,15).
What are the key properties of N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide?
N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide has a molecular weight of 264.42 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide is sourced from PubChem (CID 102883055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).