2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate

C13H18N2O2S — CID 62969637

IUPAC2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H18N2O2S/c1-9(2)8-17-13(16)15(3)11-6-4-5-10(7-11)12(14)18/h4-7,9H,8H2,1-3H3,(H2,14,18)
InChIKeyWXYCIQYRERTJHR-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.55
Rot. Bonds4

About 2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate

2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate (PubChem CID 62969637) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate.

Molecular Properties

Compound Name2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate
PubChem CID62969637
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate
SMILESCC(C)COC(=O)N(C)c1cccc(C(N)=S)c1
InChIInChI=1S/C13H18N2O2S/c1-9(2)8-17-13(16)15(3)11-6-4-5-10(7-11)12(14)18/h4-7,9H,8H2,1-3H3,(H2,14,18)
InChIKeyWXYCIQYRERTJHR-UHFFFAOYSA-N
XLogP2.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.55
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

methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
N-(3-carbamothioylphenyl)-N-methyl-2-phenoxyacetamide
CID 62971504
N-(3-carbamothioylphenyl)-3,5-dihydroxy-N-methylbenzamide
CID 107703258
3-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 62970564
N-(3-carbamothioylphenyl)-2-(2-hydroxyphenyl)-N-methylacetamide
CID 80722470
N-(3-carbamothioylphenyl)-4-ethyl-N-methylbenzamide
CID 62970983
3-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 107895714
N-(3-carbamothioylphenyl)-2-cyclopentyl-N-methylacetamide
CID 62971153
2-methylpropyl 2-[(3-carbamothioylphenyl)methylsulfanyl]acetate
CID 82177858
5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide
CID 62972030
N-(3-carbamothioylphenyl)-3,4-dichloro-N-methylbenzamide
CID 62969759

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate?
The IUPAC name of 2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate (CID 62969637) is 2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate.
What is the SMILES notation for 2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate?
The canonical SMILES for 2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate is CC(C)COC(=O)N(C)c1cccc(C(N)=S)c1.
What is the InChIKey of 2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate?
The InChIKey is WXYCIQYRERTJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-9(2)8-17-13(16)15(3)11-6-4-5-10(7-11)12(14)18/h4-7,9H,8H2,1-3H3,(H2,14,18).
What are the key properties of 2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate?
2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate has a molecular weight of 266.37 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(3-carbamothioylphenyl)-N-methylcarbamate is sourced from PubChem (CID 62969637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).