ethyl N-(cyclohexylcarbamothioylamino)carbamate

C10H19N3O2S — CID 2743224

IUPACethyl N-(cyclohexylcarbamothioylamino)carbamate
SMILESCCOC(=O)NNC(=S)NC1CCCCC1
InChIInChI=1S/C10H19N3O2S/c1-2-15-10(14)13-12-9(16)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,13,14)(H2,11,12,16)
InChIKeyVIMGPEYJJPWUPN-UHFFFAOYSA-N
MW245.35 g/mol
LogP1.44
Rot. Bonds2

About ethyl N-(cyclohexylcarbamothioylamino)carbamate

ethyl N-(cyclohexylcarbamothioylamino)carbamate (PubChem CID 2743224) has the molecular formula C10H19N3O2S and a molecular weight of 245.35 g/mol. Its IUPAC name is ethyl N-(cyclohexylcarbamothioylamino)carbamate.

Molecular Properties

Compound Nameethyl N-(cyclohexylcarbamothioylamino)carbamate
PubChem CID2743224
Molecular FormulaC10H19N3O2S
Molecular Weight245.35 g/mol
Exact Mass245.12
IUPAC Nameethyl N-(cyclohexylcarbamothioylamino)carbamate
SMILESCCOC(=O)NNC(=S)NC1CCCCC1
InChIInChI=1S/C10H19N3O2S/c1-2-15-10(14)13-12-9(16)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,13,14)(H2,11,12,16)
InChIKeyVIMGPEYJJPWUPN-UHFFFAOYSA-N
XLogP1.44
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 51.44
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of ethyl N-(cyclohexylcarbamothioylamino)carbamate?
The IUPAC name of ethyl N-(cyclohexylcarbamothioylamino)carbamate (CID 2743224) is ethyl N-(cyclohexylcarbamothioylamino)carbamate.
What is the SMILES notation for ethyl N-(cyclohexylcarbamothioylamino)carbamate?
The canonical SMILES for ethyl N-(cyclohexylcarbamothioylamino)carbamate is CCOC(=O)NNC(=S)NC1CCCCC1.
What is the InChIKey of ethyl N-(cyclohexylcarbamothioylamino)carbamate?
The InChIKey is VIMGPEYJJPWUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2S/c1-2-15-10(14)13-12-9(16)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3,(H,13,14)(H2,11,12,16).
What are the key properties of ethyl N-(cyclohexylcarbamothioylamino)carbamate?
ethyl N-(cyclohexylcarbamothioylamino)carbamate has a molecular weight of 245.35 g/mol, XLogP of 1.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(cyclohexylcarbamothioylamino)carbamate is sourced from PubChem (CID 2743224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).