benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate

C18H18N2O5S — CID 66743389

IUPACbenzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
SMILESCSOC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H18N2O5S/c1-26-25-16(19-17(21)23-12-14-8-4-2-5-9-14)20-18(22)24-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,20,21,22)
InChIKeyBCDDBGCLJLAFGA-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.90
Rot. Bonds5

About benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate

benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate (PubChem CID 66743389) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
PubChem CID66743389
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Namebenzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
SMILESCSOC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H18N2O5S/c1-26-25-16(19-17(21)23-12-14-8-4-2-5-9-14)20-18(22)24-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,20,21,22)
InChIKeyBCDDBGCLJLAFGA-UHFFFAOYSA-N
XLogP3.90
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate
CID 85374062
benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 53242853
benzyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 19350662
benzyl N-[(Z)-N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]-N-methylcarbamate
CID 58617308
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
benzyl N-[[[amino(methylsulfanyl)methylidene]amino]carbamoyl]carbamate
CID 86755687
benzyl N-[2-(tert-butylamino)-2-oxoacetyl]carbamate
CID 102231478
benzyl N-[amino-[[4-(2-hydroxyphenyl)phenyl]methoxycarbonylamino]methylidene]carbamate
CID 68634310
benzyl N-carbamothioylcarbamate
CID 23366039
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-(2-methylprop-2-enoyl)carbamate
CID 11321946
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140

Frequently Asked Questions

What is the IUPAC name of benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate?
The IUPAC name of benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate (CID 66743389) is benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate.
What is the SMILES notation for benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate?
The canonical SMILES for benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate is CSOC(=NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate?
The InChIKey is BCDDBGCLJLAFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-26-25-16(19-17(21)23-12-14-8-4-2-5-9-14)20-18(22)24-13-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,20,21,22).
What are the key properties of benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate?
benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate has a molecular weight of 374.42 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate is sourced from PubChem (CID 66743389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).