tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate

C14H16N2O2S — CID 126718082

IUPACtert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate
SMILESCSc1cc(C#N)ccc1/C=N\C(=O)OC(C)(C)C
InChIInChI=1S/C14H16N2O2S/c1-14(2,3)18-13(17)16-9-11-6-5-10(8-15)7-12(11)19-4/h5-7,9H,1-4H3/b16-9-
InChIKeyMFCQFPSHANHSMB-SXGWCWSVSA-N
MW276.36 g/mol
LogP3.63
Rot. Bonds2

About tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate

tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate (PubChem CID 126718082) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate
PubChem CID126718082
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Nametert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate
SMILESCSc1cc(C#N)ccc1/C=N\C(=O)OC(C)(C)C
InChIInChI=1S/C14H16N2O2S/c1-14(2,3)18-13(17)16-9-11-6-5-10(8-15)7-12(11)19-4/h5-7,9H,1-4H3/b16-9-
InChIKeyMFCQFPSHANHSMB-SXGWCWSVSA-N
XLogP3.63
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (NE)-N-[(2-bromophenyl)methylidene]carbamate
CID 11666353
4-hydroxy-3-methylsulfanylbenzonitrile
CID 68725198
tert-butyl 5-cyano-2-iodobenzoate
CID 57468510
tert-butyl (NE)-N-[(3-fluorophenyl)methylidene]carbamate
CID 135083551
tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
tert-butyl (E)-3-(6-cyano-1H-indol-3-yl)prop-2-enoate
CID 67025246
tert-butyl N-(1-bromo-3-chloroprop-2-enyl)-N-(7-cyanonaphthalen-2-yl)carbamate
CID 87541353
tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
CID 169467497
4-aminooxy-3-methylsulfanylbenzonitrile
CID 138630832
tert-butyl (NE)-N-(naphthalen-2-ylmethylidene)carbamate
CID 11858848
tert-butyl (NZ)-N-(furan-2-ylmethylidene)carbamate
CID 45091867
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate (CID 126718082) is tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate is CSc1cc(C#N)ccc1/C=N\C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate?
The InChIKey is MFCQFPSHANHSMB-SXGWCWSVSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-14(2,3)18-13(17)16-9-11-6-5-10(8-15)7-12(11)19-4/h5-7,9H,1-4H3/b16-9-.
What are the key properties of tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate?
tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate has a molecular weight of 276.36 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[(4-cyano-2-methylsulfanylphenyl)methylidene]carbamate is sourced from PubChem (CID 126718082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).