[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate

C19H25N3O4S — CID 87504977

IUPAC[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate
SMILESCNC(=O)O/N=C/C(C)(C)SC.CNC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C12H11NO2.C7H14N2O2S/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11;1-7(2,12-4)5-9-11-6(10)8-3/h2-8H,1H3,(H,13,14);5H,1-4H3,(H,8,10)/b;9-5+
InChIKeyWWQOEFQUXCKVCV-DTDKZNDQSA-N
MW391.49 g/mol
LogP4.03
Rot. Bonds4

About [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate

[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate (PubChem CID 87504977) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate.

Molecular Properties

Compound Name[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate
PubChem CID87504977
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate
SMILESCNC(=O)O/N=C/C(C)(C)SC.CNC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C12H11NO2.C7H14N2O2S/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11;1-7(2,12-4)5-9-11-6(10)8-3/h2-8H,1H3,(H,13,14);5H,1-4H3,(H,8,10)/b;9-5+
InChIKeyWWQOEFQUXCKVCV-DTDKZNDQSA-N
XLogP4.03
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;naphthalen-1-yl N-methylcarbamate
CID 173073118
naphthalen-1-yl N-methylcarbamate
CID 23447097
magnesium;hydride;naphthalen-1-yl N-methylcarbamate
CID 173327127
[2-[(Z)-methylcarbamoyloxyiminomethyl]phenyl] N-methylcarbamate
CID 6516895
3-(4-chlorophenyl)-1,1-dimethylurea;1,1-dimethyl-3-phenylurea;naphthalen-1-yl N-methylcarbamate;2,2,2-trichloroacetic acid
CID 70616665
naphthalen-1-yl 2-amino-2-methylpropanoate
CID 70178534
naphthalen-1-yl N-methyl-N-methylsulfanylcarbamate
CID 71356284
naphthalen-1-yl (E)-2-iodo-3-methylsulfanylprop-2-enoate
CID 156772115
2-(naphthalen-1-yloxycarbonylamino)acetic acid
CID 82294572
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
1-benzothiophen-7-yl N-methylcarbamate
CID 130006120
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149

Frequently Asked Questions

What is the IUPAC name of [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate?
The IUPAC name of [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate (CID 87504977) is [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate.
What is the SMILES notation for [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate?
The canonical SMILES for [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate is CNC(=O)O/N=C/C(C)(C)SC.CNC(=O)Oc1cccc2ccccc12.
What is the InChIKey of [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate?
The InChIKey is WWQOEFQUXCKVCV-DTDKZNDQSA-N. The full InChI is InChI=1S/C12H11NO2.C7H14N2O2S/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11;1-7(2,12-4)5-9-11-6(10)8-3/h2-8H,1H3,(H,13,14);5H,1-4H3,(H,8,10)/b;9-5+.
What are the key properties of [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate?
[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate has a molecular weight of 391.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;naphthalen-1-yl N-methylcarbamate is sourced from PubChem (CID 87504977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).