[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate

C12H20N4OS — CID 77060777

IUPAC[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C12H20N4OS/c13-12(15-14)18-8-11(17)16(10-6-7-10)9-4-2-1-3-5-9/h4,10H,1-3,5-8,14H2,(H2,13,15)
InChIKeyHYNKMBZUOVNLIR-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.36
Rot. Bonds4

About [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate

[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate (PubChem CID 77060777) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
PubChem CID77060777
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCC(=O)N(C1=CCCCC1)C1CC1
InChIInChI=1S/C12H20N4OS/c13-12(15-14)18-8-11(17)16(10-6-7-10)9-4-2-1-3-5-9/h4,10H,1-3,5-8,14H2,(H2,13,15)
InChIKeyHYNKMBZUOVNLIR-UHFFFAOYSA-N
XLogP1.36
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
The IUPAC name of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate (CID 77060777) is [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
The canonical SMILES for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate is NN=C(N)SCC(=O)N(C1=CCCCC1)C1CC1.
What is the InChIKey of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
The InChIKey is HYNKMBZUOVNLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c13-12(15-14)18-8-11(17)16(10-6-7-10)9-4-2-1-3-5-9/h4,10H,1-3,5-8,14H2,(H2,13,15).
What are the key properties of [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate?
[2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate has a molecular weight of 268.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexen-1-yl(cyclopropyl)amino]-2-oxoethyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77060777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).