3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid

C16H25N3O3S4 — CID 165342556

IUPAC3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid
SMILESCCN(CC)C(=S)SC/N=C(\Nc1ccccc1)SCCCS(=O)(=O)O
InChIInChI=1S/C16H25N3O3S4/c1-3-19(4-2)16(23)25-13-17-15(18-14-9-6-5-7-10-14)24-11-8-12-26(20,21)22/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,17,18)(H,20,21,22)
InChIKeyGAAGGFCEJQAFSM-UHFFFAOYSA-N
MW435.66 g/mol
LogP3.78
Rot. Bonds9

About 3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid

3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid (PubChem CID 165342556) has the molecular formula C16H25N3O3S4 and a molecular weight of 435.66 g/mol. Its IUPAC name is 3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid
PubChem CID165342556
Molecular FormulaC16H25N3O3S4
Molecular Weight435.66 g/mol
Exact Mass435.08
IUPAC Name3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid
SMILESCCN(CC)C(=S)SC/N=C(\Nc1ccccc1)SCCCS(=O)(=O)O
InChIInChI=1S/C16H25N3O3S4/c1-3-19(4-2)16(23)25-13-17-15(18-14-9-6-5-7-10-14)24-11-8-12-26(20,21)22/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,17,18)(H,20,21,22)
InChIKeyGAAGGFCEJQAFSM-UHFFFAOYSA-N
XLogP3.78
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(phenylcarbamoylsulfanyl)propane-1-sulfonic acid
CID 58663829
2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid
CID 3014360
2-(diethylamino)-N-phenyl-2-sulfanylideneacetamide
CID 4517186
3-(benzylcarbamothioylsulfanyl)propane-1-sulfonic acid
CID 132540017
3-(phenylcarbamoylamino)propane-1-sulfonic acid
CID 88585167
decane-1-sulfonic acid;1,2-diphenylhydrazine
CID 161360393
butyl N'-ethyl-N-(phenylcarbamoylamino)carbamimidothioate
CID 11833304
heptyl N-phenylcarbamodithioate
CID 86226187
2-phenylpropyl N,N-diethylcarbamodithioate
CID 150642296
nonyl N-phenylcarbamodithioate
CID 12948617
2-(N'-butyl-N-phenylcarbamimidoyl)sulfanylacetic acid;tridecane
CID 143224779
(4,6-dianilino-1,3,5-triazin-2-yl) N,N-diethylcarbamodithioate
CID 1371224

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid?
The IUPAC name of 3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid (CID 165342556) is 3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid?
The canonical SMILES for 3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid is CCN(CC)C(=S)SC/N=C(\Nc1ccccc1)SCCCS(=O)(=O)O.
What is the InChIKey of 3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid?
The InChIKey is GAAGGFCEJQAFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S4/c1-3-19(4-2)16(23)25-13-17-15(18-14-9-6-5-7-10-14)24-11-8-12-26(20,21)22/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,17,18)(H,20,21,22).
What are the key properties of 3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid?
3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid has a molecular weight of 435.66 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N'-(diethylcarbamothioylsulfanylmethyl)-N-phenylcarbamimidoyl]sulfanylpropane-1-sulfonic acid is sourced from PubChem (CID 165342556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).