[3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate

C10H20N4OS — CID 77060099

IUPAC[3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCCC(=O)NC1CCCCC1
InChIInChI=1S/C10H20N4OS/c11-10(14-12)16-7-6-9(15)13-8-4-2-1-3-5-8/h8H,1-7,12H2,(H2,11,14)(H,13,15)
InChIKeyVWNDQUQPBTVNEZ-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.75
Rot. Bonds4

About [3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate

[3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate (PubChem CID 77060099) has the molecular formula C10H20N4OS and a molecular weight of 244.36 g/mol. Its IUPAC name is [3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate.

Molecular Properties

Compound Name[3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate
PubChem CID77060099
Molecular FormulaC10H20N4OS
Molecular Weight244.36 g/mol
Exact Mass244.14
IUPAC Name[3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate
SMILESNN=C(N)SCCC(=O)NC1CCCCC1
InChIInChI=1S/C10H20N4OS/c11-10(14-12)16-7-6-9(15)13-8-4-2-1-3-5-8/h8H,1-7,12H2,(H2,11,14)(H,13,15)
InChIKeyVWNDQUQPBTVNEZ-UHFFFAOYSA-N
XLogP0.75
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.75
H-Bond Donors ≤ 53
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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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] N'-aminocarbamimidothioate
CID 77060858
N-cyclopentyl-3-methylsulfanylpropanamide
CID 60636725
3-(carbamoylamino)-N-cyclohexylpropanamide
CID 47116358
(3-amino-3-oxopropyl) N'-aminocarbamimidothioate
CID 77060310
4-amino-N-cyclopentyl-4-sulfanylidenebutanamide
CID 82112394
N-cycloheptyl-N'-cyclopentylpropanediamide
CID 108942189
3-chloro-N-cycloheptylpropanamide
CID 5152151
4-(cycloheptylamino)-4-oxobutanoic acid
CID 2932888
N-cyclooctylbutanamide
CID 4614062
(3Z)-3-amino-N-cyclooctyl-3-hydroxyiminopropanamide
CID 43156049
N-cycloheptyl-2-sulfanylacetamide
CID 60650052
N-cycloundecyl-2-sulfanylacetamide
CID 59400510

Frequently Asked Questions

What is the IUPAC name of [3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate?
The IUPAC name of [3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate (CID 77060099) is [3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate.
What is the SMILES notation for [3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate?
The canonical SMILES for [3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate is NN=C(N)SCCC(=O)NC1CCCCC1.
What is the InChIKey of [3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate?
The InChIKey is VWNDQUQPBTVNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N4OS/c11-10(14-12)16-7-6-9(15)13-8-4-2-1-3-5-8/h8H,1-7,12H2,(H2,11,14)(H,13,15).
What are the key properties of [3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate?
[3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate has a molecular weight of 244.36 g/mol, XLogP of 0.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclohexylamino)-3-oxopropyl] N'-aminocarbamimidothioate is sourced from PubChem (CID 77060099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).