N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide

C8H14N4OS — CID 22363312

IUPACN-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide
SMILESCC1(C)CSCCN1N(CC#N)N=O
InChIInChI=1S/C8H14N4OS/c1-8(2)7-14-6-5-11(8)12(10-13)4-3-9/h4-7H2,1-2H3
InChIKeySTSGMVBAERSZCY-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.24
Rot. Bonds3

About N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide

N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide (PubChem CID 22363312) has the molecular formula C8H14N4OS and a molecular weight of 214.29 g/mol. Its IUPAC name is N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide
PubChem CID22363312
Molecular FormulaC8H14N4OS
Molecular Weight214.29 g/mol
Exact Mass214.09
IUPAC NameN-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide
SMILESCC1(C)CSCCN1N(CC#N)N=O
InChIInChI=1S/C8H14N4OS/c1-8(2)7-14-6-5-11(8)12(10-13)4-3-9/h4-7H2,1-2H3
InChIKeySTSGMVBAERSZCY-UHFFFAOYSA-N
XLogP1.24
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide?
The IUPAC name of N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide (CID 22363312) is N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide.
What is the SMILES notation for N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide?
The canonical SMILES for N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide is CC1(C)CSCCN1N(CC#N)N=O.
What is the InChIKey of N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide?
The InChIKey is STSGMVBAERSZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4OS/c1-8(2)7-14-6-5-11(8)12(10-13)4-3-9/h4-7H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide?
N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide has a molecular weight of 214.29 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-(3,3-dimethylthiomorpholin-4-yl)nitrous amide is sourced from PubChem (CID 22363312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).