4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide

C13H16N2O3S — CID 54908262

IUPAC4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)NCC2COCCO2)cc1
InChIInChI=1S/C13H16N2O3S/c14-12(19)9-1-3-10(4-2-9)13(16)15-7-11-8-17-5-6-18-11/h1-4,11H,5-8H2,(H2,14,19)(H,15,16)
InChIKeyGVBJFKFXPAXEDI-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.47
Rot. Bonds4

About 4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide

4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide (PubChem CID 54908262) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
PubChem CID54908262
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide
SMILESNC(=S)c1ccc(C(=O)NCC2COCCO2)cc1
InChIInChI=1S/C13H16N2O3S/c14-12(19)9-1-3-10(4-2-9)13(16)15-7-11-8-17-5-6-18-11/h1-4,11H,5-8H2,(H2,14,19)(H,15,16)
InChIKeyGVBJFKFXPAXEDI-UHFFFAOYSA-N
XLogP0.47
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-(1,4-dioxan-2-ylmethyl)benzamide;hydrochloride
CID 119295756
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
N-(1,4-dioxan-2-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
CID 104614671
4-(1,4-dioxan-2-ylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61023841
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916
3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
CID 107023717
N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 94561634
4-carbamothioyl-N-(cyclopropylmethyl)benzamide
CID 24690503
N-(1,4-dioxan-2-ylmethyl)-2-(4-fluorobenzoyl)benzamide
CID 71938613
N-[[(2S)-1,4-dioxan-2-yl]methyl]-2-(4-fluorobenzoyl)benzamide
CID 97013900
4-chloro-3-(1,4-dioxan-2-ylmethylsulfamoyl)benzenecarbothioamide
CID 80695523

Frequently Asked Questions

What is the IUPAC name of 4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide?
The IUPAC name of 4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide (CID 54908262) is 4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide.
What is the SMILES notation for 4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide?
The canonical SMILES for 4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide is NC(=S)c1ccc(C(=O)NCC2COCCO2)cc1.
What is the InChIKey of 4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide?
The InChIKey is GVBJFKFXPAXEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-12(19)9-1-3-10(4-2-9)13(16)15-7-11-8-17-5-6-18-11/h1-4,11H,5-8H2,(H2,14,19)(H,15,16).
What are the key properties of 4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide?
4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide has a molecular weight of 280.35 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamothioyl-N-(1,4-dioxan-2-ylmethyl)benzamide is sourced from PubChem (CID 54908262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).