4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

C14H18N2O2S — CID 2908925

IUPAC4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H18N2O2S/c1-10-4-6-11(7-5-10)13(17)16-14(19)15-9-12-3-2-8-18-12/h4-7,12H,2-3,8-9H2,1H3,(H2,15,16,17,19)
InChIKeyRPFREANMLWCYMJ-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.78
Rot. Bonds3

About 4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide

4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (PubChem CID 2908925) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
PubChem CID2908925
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide
SMILESCc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H18N2O2S/c1-10-4-6-11(7-5-10)13(17)16-14(19)15-9-12-3-2-8-18-12/h4-7,12H,2-3,8-9H2,1H3,(H2,15,16,17,19)
InChIKeyRPFREANMLWCYMJ-UHFFFAOYSA-N
XLogP1.78
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylmorpholine-4-carbothioyl)benzamide
CID 2908732
N-Benzoyl-N'-(tetrahydro-2-furanylmethyl)thiourea
CID 2909272
Benzamide, N-tetrahydrofurfuryl-3-methyl-
CID 531960
4-tert-butyl-N-(2-methoxyethylcarbamothioyl)benzamide
CID 2239443
N,N'-Bis-(tetrahydro-furan-2-ylmethyl)-terephthalamide
CID 551361
N-(2-(2-(benzyl(methyl)amino)ethoxy)ethylcarbamothioyl)benzamide
CID 9976499
N-(2-(2-(benzyl(methyl)amino)ethoxy)ethylcarbamothioyl)-4-methylbenzamide
CID 10091498
N-(2-(2-(cyclohexyl(methyl)amino)ethoxy)ethylcarbamothioyl)benzamide
CID 10428809
4-methyl-N-({[3-(4-morpholinyl)propyl]amino}carbonothioyl)benzamide
CID 1583929
N-{[(3-methoxypropyl)amino]carbonothioyl}benzamide
CID 2243953
N-{[(3-methoxypropyl)amino]carbonothioyl}-4-methylbenzamide
CID 2255019
2-bromo-N-{[(tetrahydro-2-furanylmethyl)amino]carbonothioyl}benzamide
CID 2908110

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide (CID 2908925) is 4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is Cc1ccc(C(=O)NC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is RPFREANMLWCYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10-4-6-11(7-5-10)13(17)16-14(19)15-9-12-3-2-8-18-12/h4-7,12H,2-3,8-9H2,1H3,(H2,15,16,17,19).
What are the key properties of 4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide?
4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 278.38 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(oxolan-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 2908925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).