butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate

C14H22N4OS — CID 11833304

IUPACbutyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate
SMILESCCCCS/C(=N\CC)NNC(=O)Nc1ccccc1
InChIInChI=1S/C14H22N4OS/c1-3-5-11-20-14(15-4-2)18-17-13(19)16-12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3,(H,15,18)(H2,16,17,19)
InChIKeyKOVVUGAOOQJKKD-UHFFFAOYSA-N
MW294.42 g/mol
LogP3.22
Rot. Bonds5

About butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate

butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate (PubChem CID 11833304) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate.

Molecular Properties

Compound Namebutyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate
PubChem CID11833304
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Namebutyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate
SMILESCCCCS/C(=N\CC)NNC(=O)Nc1ccccc1
InChIInChI=1S/C14H22N4OS/c1-3-5-11-20-14(15-4-2)18-17-13(19)16-12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3,(H,15,18)(H2,16,17,19)
InChIKeyKOVVUGAOOQJKKD-UHFFFAOYSA-N
XLogP3.22
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate?
The IUPAC name of butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate (CID 11833304) is butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate.
What is the SMILES notation for butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate?
The canonical SMILES for butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate is CCCCS/C(=N\CC)NNC(=O)Nc1ccccc1.
What is the InChIKey of butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate?
The InChIKey is KOVVUGAOOQJKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-3-5-11-20-14(15-4-2)18-17-13(19)16-12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3,(H,15,18)(H2,16,17,19).
What are the key properties of butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate?
butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate has a molecular weight of 294.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate is sourced from PubChem (CID 11833304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).