2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium

C11H13N4OS+ — CID 3509777

IUPAC2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium
SMILESN#[N+]C=C(O)CCNC(=S)Nc1ccccc1
InChIInChI=1S/C11H12N4OS/c12-14-8-10(16)6-7-13-11(17)15-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2-,13,15,16,17)/p+1
InChIKeyHGFKLSHLTKDHJO-UHFFFAOYSA-O
MW249.32 g/mol
LogP2.62
Rot. Bonds4

About 2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium

2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium (PubChem CID 3509777) has the molecular formula C11H13N4OS+ and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium.

Molecular Properties

Compound Name2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium
PubChem CID3509777
Molecular FormulaC11H13N4OS+
Molecular Weight249.32 g/mol
Exact Mass249.08
IUPAC Name2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium
SMILESN#[N+]C=C(O)CCNC(=S)Nc1ccccc1
InChIInChI=1S/C11H12N4OS/c12-14-8-10(16)6-7-13-11(17)15-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2-,13,15,16,17)/p+1
InChIKeyHGFKLSHLTKDHJO-UHFFFAOYSA-O
XLogP2.62
TPSA72.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
1-(2-diphenylphosphanylethyl)-3-phenylthiourea
CID 10855156
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
1-[2-(1-adamantyl)ethyl]-3-phenylthiourea
CID 21235373
1-[(Z)-octadec-9-enyl]-3-phenylthiourea
CID 155242561
1-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]thiourea
CID 115731922
2-[(4-anilinophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 8615902
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-phenylthiourea
CID 3561930
1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid
CID 172846453

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium?
The IUPAC name of 2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium (CID 3509777) is 2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium.
What is the SMILES notation for 2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium?
The canonical SMILES for 2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium is N#[N+]C=C(O)CCNC(=S)Nc1ccccc1.
What is the InChIKey of 2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium?
The InChIKey is HGFKLSHLTKDHJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N4OS/c12-14-8-10(16)6-7-13-11(17)15-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2-,13,15,16,17)/p+1.
What are the key properties of 2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium?
2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium has a molecular weight of 249.32 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-(phenylcarbamothioylamino)but-1-ene-1-diazonium is sourced from PubChem (CID 3509777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).