[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate

C11H19N5OS — CID 77060805

IUPAC[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
SMILESN#CC1(NC(=O)CSC(N)=NN)CCCCCC1
InChIInChI=1S/C11H19N5OS/c12-8-11(5-3-1-2-4-6-11)15-9(17)7-18-10(13)16-14/h1-7,14H2,(H2,13,16)(H,15,17)
InChIKeyPIKJMQMLTSFYOX-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.64
Rot. Bonds3

About [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate

[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77060805) has the molecular formula C11H19N5OS and a molecular weight of 269.37 g/mol. Its IUPAC name is [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77060805
Molecular FormulaC11H19N5OS
Molecular Weight269.37 g/mol
Exact Mass269.13
IUPAC Name[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
SMILESN#CC1(NC(=O)CSC(N)=NN)CCCCCC1
InChIInChI=1S/C11H19N5OS/c12-8-11(5-3-1-2-4-6-11)15-9(17)7-18-10(13)16-14/h1-7,14H2,(H2,13,16)(H,15,17)
InChIKeyPIKJMQMLTSFYOX-UHFFFAOYSA-N
XLogP0.64
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060049
2-bromo-N-(1-cyanocycloheptyl)acetamide
CID 63680243
N-(1-cyanocyclopentyl)-2-(2-hydroxyethylsulfanyl)acetamide
CID 43392467
2-(3-aminopropylsulfanyl)-N-(1-cyanocyclopentyl)acetamide
CID 66218066
N-(1-cyanocyclohexyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4819467
2-(3-aminobutylsulfanyl)-N-(1-cyanocyclohexyl)acetamide
CID 66232359
2-(azocan-1-yl)-N-(1-cyanocyclopentyl)acetamide
CID 2472458
N-(1-cyanocyclooctyl)-3-methylsulfanylpropanamide
CID 60968545
N-(1-cyanocyclopentyl)propanamide
CID 55029198
N-(1-cyanocycloheptyl)-2-phenylsulfanylacetamide
CID 47149296
4-[(1-cyanocyclohexyl)amino]-4-oxobutanoic acid
CID 82287344
2-[(5-amino-2-pyridinyl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 43301358

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate (CID 77060805) is [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate is N#CC1(NC(=O)CSC(N)=NN)CCCCCC1.
What is the InChIKey of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is PIKJMQMLTSFYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5OS/c12-8-11(5-3-1-2-4-6-11)15-9(17)7-18-10(13)16-14/h1-7,14H2,(H2,13,16)(H,15,17).
What are the key properties of [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 269.37 g/mol, XLogP of 0.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77060805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).