methyl N-(3-cyclohexylpropanoylamino)carbamodithioate

C11H20N2OS2 — CID 57393620

IUPACmethyl N-(3-cyclohexylpropanoylamino)carbamodithioate
SMILESCSC(=S)NNC(=O)CCC1CCCCC1
InChIInChI=1S/C11H20N2OS2/c1-16-11(15)13-12-10(14)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,12,14)(H,13,15)
InChIKeyBKDGKEIVQRZVKZ-UHFFFAOYSA-N
MW260.43 g/mol
LogP2.62
Rot. Bonds3

About methyl N-(3-cyclohexylpropanoylamino)carbamodithioate

methyl N-(3-cyclohexylpropanoylamino)carbamodithioate (PubChem CID 57393620) has the molecular formula C11H20N2OS2 and a molecular weight of 260.43 g/mol. Its IUPAC name is methyl N-(3-cyclohexylpropanoylamino)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(3-cyclohexylpropanoylamino)carbamodithioate
PubChem CID57393620
Molecular FormulaC11H20N2OS2
Molecular Weight260.43 g/mol
Exact Mass260.10
IUPAC Namemethyl N-(3-cyclohexylpropanoylamino)carbamodithioate
SMILESCSC(=S)NNC(=O)CCC1CCCCC1
InChIInChI=1S/C11H20N2OS2/c1-16-11(15)13-12-10(14)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,12,14)(H,13,15)
InChIKeyBKDGKEIVQRZVKZ-UHFFFAOYSA-N
XLogP2.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-cyclohexylpropanoylamino)thiourea
CID 65214782
methyl 3-cyclopentylpropanedithioate
CID 163390826
1-tert-butyl-3-(3-cyclopentylpropanoylamino)thiourea
CID 9425467
3-cyclohexyl-N-(1-hydroxypropan-2-yl)propanamide
CID 43418810
1-(3-cyclopentylpropanoylamino)-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946250
3-cyclohexyl-N-(cyclohexylcarbamothioyl)propanamide
CID 4934359
1-(3-cyclohexylpropanoylamino)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40632908
(1S,2R,3R,4S)-3-[(3-cyclohexylpropanoylamino)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124713566
3-cyclohexyl-N-[4-(methylamino)cyclohexyl]propanamide
CID 43653177
(3S)-3-(3-cyclopentylpropanoylamino)butanoic acid
CID 93262756
3-cyclohexyl-N'-[2-(4-ethylphenoxy)acetyl]propanehydrazide
CID 9472140
3-cyclohexyl-N'-(3,5-dichloro-4-pyridinyl)propanehydrazide
CID 57412746

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-cyclohexylpropanoylamino)carbamodithioate?
The IUPAC name of methyl N-(3-cyclohexylpropanoylamino)carbamodithioate (CID 57393620) is methyl N-(3-cyclohexylpropanoylamino)carbamodithioate.
What is the SMILES notation for methyl N-(3-cyclohexylpropanoylamino)carbamodithioate?
The canonical SMILES for methyl N-(3-cyclohexylpropanoylamino)carbamodithioate is CSC(=S)NNC(=O)CCC1CCCCC1.
What is the InChIKey of methyl N-(3-cyclohexylpropanoylamino)carbamodithioate?
The InChIKey is BKDGKEIVQRZVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS2/c1-16-11(15)13-12-10(14)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3,(H,12,14)(H,13,15).
What are the key properties of methyl N-(3-cyclohexylpropanoylamino)carbamodithioate?
methyl N-(3-cyclohexylpropanoylamino)carbamodithioate has a molecular weight of 260.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-cyclohexylpropanoylamino)carbamodithioate is sourced from PubChem (CID 57393620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).