[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate

C11H19N3OS — CID 60641947

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C11H19N3OS/c12-11(13)16-8-10(15)14-7-6-9-4-2-1-3-5-9/h4H,1-3,5-8H2,(H3,12,13)(H,14,15)
InChIKeyCRZDKIVSNJWGNM-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.62
Rot. Bonds5

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate (PubChem CID 60641947) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate
PubChem CID60641947
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)NCCC1=CCCCC1
InChIInChI=1S/C11H19N3OS/c12-11(13)16-8-10(15)14-7-6-9-4-2-1-3-5-9/h4H,1-3,5-8H2,(H3,12,13)(H,14,15)
InChIKeyCRZDKIVSNJWGNM-UHFFFAOYSA-N
XLogP1.62
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
ethyl 2-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylacetate
CID 78760493
2-(4-chlorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 958817
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 126030780
(2R)-2-amino-3-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442713
5-[2-(cyclohexen-1-yl)ethylamino]-5-oxopentanoic acid
CID 2932918
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106673045
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713905
2-(2-amino-5-methylphenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 79128805
4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide
CID 4277806
3-(azepan-1-yl)-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 109014698
2-(4-amino-3-fluorophenyl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 79130783

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate (CID 60641947) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)NCCC1=CCCCC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate?
The InChIKey is CRZDKIVSNJWGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c12-11(13)16-8-10(15)14-7-6-9-4-2-1-3-5-9/h4H,1-3,5-8H2,(H3,12,13)(H,14,15).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate has a molecular weight of 241.36 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 60641947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).