2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate

C13H16N6S2 — CID 170226142

IUPAC2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(-n2nccc2S/C(N)=N/[H])cc1
InChIInChI=1S/C13H16N6S2/c14-12(15)20-8-6-9-1-3-10(4-2-9)19-11(5-7-18-19)21-13(16)17/h1-5,7H,6,8H2,(H3,14,15)(H3,16,17)
InChIKeyULYQDDLVGIKOBF-UHFFFAOYSA-N
MW320.45 g/mol
LogP2.03
Rot. Bonds5

About 2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate

2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate (PubChem CID 170226142) has the molecular formula C13H16N6S2 and a molecular weight of 320.45 g/mol. Its IUPAC name is 2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate
PubChem CID170226142
Molecular FormulaC13H16N6S2
Molecular Weight320.45 g/mol
Exact Mass320.09
IUPAC Name2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(-n2nccc2S/C(N)=N/[H])cc1
InChIInChI=1S/C13H16N6S2/c14-12(15)20-8-6-9-1-3-10(4-2-9)19-11(5-7-18-19)21-13(16)17/h1-5,7H,6,8H2,(H3,14,15)(H3,16,17)
InChIKeyULYQDDLVGIKOBF-UHFFFAOYSA-N
XLogP2.03
TPSA117.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
CID 89180447
2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
CID 169053067
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
CID 169053113
2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate
CID 169053158
2-thiophen-3-ylethyl carbamimidothioate
CID 65211727
(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid
CID 170225899
2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate
CID 170226107
4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)
CID 157224003
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate
CID 170225972
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
CID 170226116
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate?
The IUPAC name of 2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate (CID 170226142) is 2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCc1ccc(-n2nccc2S/C(N)=N/[H])cc1.
What is the InChIKey of 2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate?
The InChIKey is ULYQDDLVGIKOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6S2/c14-12(15)20-8-6-9-1-3-10(4-2-9)19-11(5-7-18-19)21-13(16)17/h1-5,7H,6,8H2,(H3,14,15)(H3,16,17).
What are the key properties of 2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate?
2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate has a molecular weight of 320.45 g/mol, XLogP of 2.03, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate is sourced from PubChem (CID 170226142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).