benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate

C17H22N2O3S — CID 155163339

IUPACbenzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate
SMILESC=CCCCCC(=O)NC(=NC(=O)OCc1ccccc1)SC
InChIInChI=1S/C17H22N2O3S/c1-3-4-5-9-12-15(20)18-16(23-2)19-17(21)22-13-14-10-7-6-8-11-14/h3,6-8,10-11H,1,4-5,9,12-13H2,2H3,(H,18,19,20,21)
InChIKeyLVFRXEPRPBVEJA-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.90
Rot. Bonds7

About benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate

benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate (PubChem CID 155163339) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate.

Molecular Properties

Compound Namebenzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate
PubChem CID155163339
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Namebenzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate
SMILESC=CCCCCC(=O)NC(=NC(=O)OCc1ccccc1)SC
InChIInChI=1S/C17H22N2O3S/c1-3-4-5-9-12-15(20)18-16(23-2)19-17(21)22-13-14-10-7-6-8-11-14/h3,6-8,10-11H,1,4-5,9,12-13H2,2H3,(H,18,19,20,21)
InChIKeyLVFRXEPRPBVEJA-UHFFFAOYSA-N
XLogP3.90
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(hept-6-enoylamino)-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 (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 53242853
benzyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 19350662
benzyl 2-(oct-7-enoylamino)acetate
CID 71697886
methyl N-[methylsulfanyl-[(2-phenylacetyl)amino]methylidene]carbamate
CID 70602946
(1-but-3-enylcyclopentyl) 2-[methyl-(N-oct-7-enoyl-N'-phenylmethoxycarbonylcarbamimidoyl)amino]acetate
CID 174113043
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl N-[methylsulfanyloxy(phenylmethoxycarbonylamino)methylidene]carbamate
CID 66743389
benzyl carbamate;pent-4-en-1-ol
CID 155699875
[6-oxo-6-(phenylmethoxyamino)hexyl]azanium
CID 59535547
[7-oxo-7-(phenylmethoxyamino)heptyl]azanium
CID 59535539
N-(2-phenylethyl)undec-10-enamide
CID 3930064
butyl N-[benzamido(methylsulfanyl)methylidene]carbamate
CID 57037267

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate?
The IUPAC name of benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate (CID 155163339) is benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate.
What is the SMILES notation for benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate?
The canonical SMILES for benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate is C=CCCCCC(=O)NC(=NC(=O)OCc1ccccc1)SC.
What is the InChIKey of benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate?
The InChIKey is LVFRXEPRPBVEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-3-4-5-9-12-15(20)18-16(23-2)19-17(21)22-13-14-10-7-6-8-11-14/h3,6-8,10-11H,1,4-5,9,12-13H2,2H3,(H,18,19,20,21).
What are the key properties of benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate?
benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate has a molecular weight of 334.44 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(hept-6-enoylamino)-methylsulfanylmethylidene]carbamate is sourced from PubChem (CID 155163339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).