5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide

C13H18N2O3S2 — CID 65339019

IUPAC5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(CN2CCS(=O)(=O)CC2)cc1C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-18-12-3-2-10(8-11(12)13(14)19)9-15-4-6-20(16,17)7-5-15/h2-3,8H,4-7,9H2,1H3,(H2,14,19)
InChIKeyNBMVAIASFVVQDX-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.56
Rot. Bonds4

About 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide

5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide (PubChem CID 65339019) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide
PubChem CID65339019
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide
SMILESCOc1ccc(CN2CCS(=O)(=O)CC2)cc1C(N)=S
InChIInChI=1S/C13H18N2O3S2/c1-18-12-3-2-10(8-11(12)13(14)19)9-15-4-6-20(16,17)7-5-15/h2-3,8H,4-7,9H2,1H3,(H2,14,19)
InChIKeyNBMVAIASFVVQDX-UHFFFAOYSA-N
XLogP0.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.56
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

5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-methoxybenzenecarbothioamide
CID 65339067
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
2-methoxy-5-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102889140
5-[(2,6-dimethylmorpholin-4-yl)methyl]-2-methoxybenzenecarbothioamide
CID 65339301
2-methoxy-5-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 65343846
2-methoxy-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 65339348
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-methoxyaniline
CID 43581167
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
2-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-6-methoxyphenol
CID 82977569
2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methoxybenzenecarbothioamide
CID 107468961
N-(3-amino-4-methoxyphenyl)-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 119420036
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 83046047

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide (CID 65339019) is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide is COc1ccc(CN2CCS(=O)(=O)CC2)cc1C(N)=S.
What is the InChIKey of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is NBMVAIASFVVQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-18-12-3-2-10(8-11(12)13(14)19)9-15-4-6-20(16,17)7-5-15/h2-3,8H,4-7,9H2,1H3,(H2,14,19).
What are the key properties of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide?
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 314.43 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 65339019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).