benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate

C15H20N2O4S — CID 53242853

IUPACbenzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
SMILESCS/C(=N/C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O4S/c1-15(2,3)21-14(19)17-12(22-4)16-13(18)20-10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,17,18,19)
InChIKeyGPSDTOAKHIYRFM-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.57
Rot. Bonds2

About benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate

benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate (PubChem CID 53242853) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
PubChem CID53242853
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Namebenzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
SMILESCS/C(=N/C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20N2O4S/c1-15(2,3)21-14(19)17-12(22-4)16-13(18)20-10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,17,18,19)
InChIKeyGPSDTOAKHIYRFM-UHFFFAOYSA-N
XLogP3.57
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 19350662
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 5365171
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate
CID 155163339
benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
CID 66743389
tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate
CID 166498705
benzyl N-[[amino(methylsulfanyl)methylidene]carbamoyl]carbamate
CID 85374062
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[(4S)-6-[[1-[[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]-methylamino]-6-oxo-4-(phenylmethoxycarbonylamino)hexyl]-N-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]carbamate
CID 10605804
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)prop-2-enoate
CID 10820472
tert-butyl N-[1-[N,N'-bis(phenylmethoxycarbonyl)carbamimidoyl]piperidin-4-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate
CID 157352337
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate?
The IUPAC name of benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate (CID 53242853) is benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate.
What is the SMILES notation for benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate?
The canonical SMILES for benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate is CS/C(=N/C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate?
The InChIKey is GPSDTOAKHIYRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-15(2,3)21-14(19)17-12(22-4)16-13(18)20-10-11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,16,17,18,19).
What are the key properties of benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate?
benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate has a molecular weight of 324.40 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate is sourced from PubChem (CID 53242853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).