benzyl N-carbamothioylcarbamate

C9H10N2O2S — CID 23366039

IUPACbenzyl N-carbamothioylcarbamate
SMILESNC(=S)NC(=O)OCc1ccccc1
InChIInChI=1S/C9H10N2O2S/c10-8(14)11-9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,14)
InChIKeyQNBJYIDSJFPLHM-UHFFFAOYSA-N
MW210.26 g/mol
LogP1.16
Rot. Bonds2

About benzyl N-carbamothioylcarbamate

benzyl N-carbamothioylcarbamate (PubChem CID 23366039) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is benzyl N-carbamothioylcarbamate.

Molecular Properties

Compound Namebenzyl N-carbamothioylcarbamate
PubChem CID23366039
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Namebenzyl N-carbamothioylcarbamate
SMILESNC(=S)NC(=O)OCc1ccccc1
InChIInChI=1S/C9H10N2O2S/c10-8(14)11-9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,14)
InChIKeyQNBJYIDSJFPLHM-UHFFFAOYSA-N
XLogP1.16
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 51.16
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

benzyl N-(carbamoylamino)carbamate
CID 141421180
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-chlorocarbamate
CID 2755304
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate
CID 131853224

Frequently Asked Questions

What is the IUPAC name of benzyl N-carbamothioylcarbamate?
The IUPAC name of benzyl N-carbamothioylcarbamate (CID 23366039) is benzyl N-carbamothioylcarbamate.
What is the SMILES notation for benzyl N-carbamothioylcarbamate?
The canonical SMILES for benzyl N-carbamothioylcarbamate is NC(=S)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-carbamothioylcarbamate?
The InChIKey is QNBJYIDSJFPLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c10-8(14)11-9(12)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H3,10,11,12,14).
What are the key properties of benzyl N-carbamothioylcarbamate?
benzyl N-carbamothioylcarbamate has a molecular weight of 210.26 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-carbamothioylcarbamate is sourced from PubChem (CID 23366039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).