N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide

C14H18N2O2S — CID 55141744

IUPACN-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide
SMILESCN(Cc1cccc(C(N)=S)c1)C(=O)C1CCOC1
InChIInChI=1S/C14H18N2O2S/c1-16(14(17)12-5-6-18-9-12)8-10-3-2-4-11(7-10)13(15)19/h2-4,7,12H,5-6,8-9H2,1H3,(H2,15,19)
InChIKeyXWXACBGDYAVRQI-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.32
Rot. Bonds4

About N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide

N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide (PubChem CID 55141744) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide
PubChem CID55141744
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide
SMILESCN(Cc1cccc(C(N)=S)c1)C(=O)C1CCOC1
InChIInChI=1S/C14H18N2O2S/c1-16(14(17)12-5-6-18-9-12)8-10-3-2-4-11(7-10)13(15)19/h2-4,7,12H,5-6,8-9H2,1H3,(H2,15,19)
InChIKeyXWXACBGDYAVRQI-UHFFFAOYSA-N
XLogP1.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-N-methyloxane-3-carboxamide
CID 55149191
N-[(3-carbamothioylphenyl)methyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 55141357
3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907362
(3R)-N-methyl-N-[(3-propan-2-yloxyphenyl)methyl]oxolane-3-carboxamide
CID 97244220
N-[(3-carbamothioylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide
CID 62967037
N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]oxolane-3-carboxamide
CID 70740916
3-[[methyl(oxan-4-ylsulfonyl)amino]methyl]benzenecarbothioamide
CID 62966520
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
N-[(3-carbamothioylphenyl)methyl]-N-methyl-2-(thian-4-yl)acetamide
CID 83135893
N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methyl-1,4-dioxane-2-carboxamide
CID 76932762
3-[[methyl(2-morpholin-4-ylethyl)amino]methyl]benzenecarbothioamide
CID 62966538
5-bromo-N-[(3-carbamothioylphenyl)methyl]-N-methylfuran-2-carboxamide
CID 62967031

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide (CID 55141744) is N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide is CN(Cc1cccc(C(N)=S)c1)C(=O)C1CCOC1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide?
The InChIKey is XWXACBGDYAVRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-16(14(17)12-5-6-18-9-12)8-10-3-2-4-11(7-10)13(15)19/h2-4,7,12H,5-6,8-9H2,1H3,(H2,15,19).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide?
N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide has a molecular weight of 278.38 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-N-methyloxolane-3-carboxamide is sourced from PubChem (CID 55141744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).