2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate

C13H18N2O2S — CID 55037007

IUPAC2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate
SMILESCc1ccc(C(N)=S)cc1NC(=O)OCC(C)C
InChIInChI=1S/C13H18N2O2S/c1-8(2)7-17-13(16)15-11-6-10(12(14)18)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H2,14,18)(H,15,16)
InChIKeyDCGZDACRALFLBG-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.83
Rot. Bonds4

About 2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate

2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate (PubChem CID 55037007) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate.

Molecular Properties

Compound Name2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate
PubChem CID55037007
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate
SMILESCc1ccc(C(N)=S)cc1NC(=O)OCC(C)C
InChIInChI=1S/C13H18N2O2S/c1-8(2)7-17-13(16)15-11-6-10(12(14)18)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H2,14,18)(H,15,16)
InChIKeyDCGZDACRALFLBG-UHFFFAOYSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.83
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

(5-carbamothioyl-2-methylphenyl)urea
CID 62104099
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
N-(5-carbamothioyl-2-methylphenyl)-2-methylbenzamide
CID 62103338
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
N-(5-carbamothioyl-2-methylphenyl)-2,3-dihydroxybenzamide
CID 114343622
N-(5-carbamothioyl-2-methylphenyl)-2-fluoro-5-methylbenzamide
CID 62515366
3-amino-4-methylbenzenecarbothioamide;tert-butyl N-(5-carbamothioyl-2-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;methane
CID 160731670
N-(5-carbamothioyl-2-methylphenyl)-4-methylthiophene-3-carboxamide
CID 79802377
1-(5-carbamothioyl-2-methylphenyl)-3-(4-chlorophenyl)urea
CID 62103362
N-(5-carbamothioyl-2-methylphenyl)-2,3-dimethylbenzamide
CID 62105375
N-(5-carbamothioyl-2-methylphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 65238953
N-(5-carbamothioyl-2-methylphenyl)-2-(2-chlorophenyl)acetamide
CID 62103714

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate?
The IUPAC name of 2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate (CID 55037007) is 2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate.
What is the SMILES notation for 2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate?
The canonical SMILES for 2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate is Cc1ccc(C(N)=S)cc1NC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate?
The InChIKey is DCGZDACRALFLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8(2)7-17-13(16)15-11-6-10(12(14)18)5-4-9(11)3/h4-6,8H,7H2,1-3H3,(H2,14,18)(H,15,16).
What are the key properties of 2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate?
2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate has a molecular weight of 266.37 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-(5-carbamothioyl-2-methylphenyl)carbamate is sourced from PubChem (CID 55037007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).