methyl N-(3-cyanothiolan-3-yl)carbamate

C7H10N2O2S — CID 130878721

IUPACmethyl N-(3-cyanothiolan-3-yl)carbamate
SMILESCOC(=O)NC1(C#N)CCSC1
InChIInChI=1S/C7H10N2O2S/c1-11-6(10)9-7(4-8)2-3-12-5-7/h2-3,5H2,1H3,(H,9,10)
InChIKeyVEGYZDVPVSIEML-UHFFFAOYSA-N
MW186.24 g/mol
LogP0.74
Rot. Bonds1

About methyl N-(3-cyanothiolan-3-yl)carbamate

methyl N-(3-cyanothiolan-3-yl)carbamate (PubChem CID 130878721) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is methyl N-(3-cyanothiolan-3-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(3-cyanothiolan-3-yl)carbamate
PubChem CID130878721
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Namemethyl N-(3-cyanothiolan-3-yl)carbamate
SMILESCOC(=O)NC1(C#N)CCSC1
InChIInChI=1S/C7H10N2O2S/c1-11-6(10)9-7(4-8)2-3-12-5-7/h2-3,5H2,1H3,(H,9,10)
InChIKeyVEGYZDVPVSIEML-UHFFFAOYSA-N
XLogP0.74
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(3-cyanothiolan-3-yl)butanamide
CID 63309273
5-chloro-N-(3-cyanothiolan-3-yl)pentanamide
CID 43519564
3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
6-chloro-N-(3-cyanothiolan-3-yl)pyridine-2-carboxamide
CID 62234577
2,6-dichloro-N-(3-cyanothiolan-3-yl)pyridine-3-carboxamide
CID 103772029
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
3-bromo-5-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103827156
N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide
CID 51088989
(2S)-2-(5-bromothiophen-2-yl)-N-[(3R)-3-cyanothiolan-3-yl]propanamide
CID 96560802
3-(methylamino)thiane-3-carbonitrile
CID 62872578
N-[(3R)-3-cyanothiolan-3-yl]-2-(2-phenylethoxy)acetamide
CID 97015415
2-bromo-N-(3-cyanothiolan-3-yl)-5-fluorobenzamide
CID 54877568

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-cyanothiolan-3-yl)carbamate?
The IUPAC name of methyl N-(3-cyanothiolan-3-yl)carbamate (CID 130878721) is methyl N-(3-cyanothiolan-3-yl)carbamate.
What is the SMILES notation for methyl N-(3-cyanothiolan-3-yl)carbamate?
The canonical SMILES for methyl N-(3-cyanothiolan-3-yl)carbamate is COC(=O)NC1(C#N)CCSC1.
What is the InChIKey of methyl N-(3-cyanothiolan-3-yl)carbamate?
The InChIKey is VEGYZDVPVSIEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-11-6(10)9-7(4-8)2-3-12-5-7/h2-3,5H2,1H3,(H,9,10).
What are the key properties of methyl N-(3-cyanothiolan-3-yl)carbamate?
methyl N-(3-cyanothiolan-3-yl)carbamate has a molecular weight of 186.24 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-cyanothiolan-3-yl)carbamate is sourced from PubChem (CID 130878721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).