S-carbamimidoyl N-phenylcarbamothioate

C8H9N3OS — CID 87475883

IUPACS-carbamimidoyl N-phenylcarbamothioate
SMILES[H]/N=C(\N)SC(=O)Nc1ccccc1
InChIInChI=1S/C8H9N3OS/c9-7(10)13-8(12)11-6-4-2-1-3-5-6/h1-5H,(H3,9,10)(H,11,12)
InChIKeyFDFZOYSGVSCHPY-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.85
Rot. Bonds1

About S-carbamimidoyl N-phenylcarbamothioate

S-carbamimidoyl N-phenylcarbamothioate (PubChem CID 87475883) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is S-carbamimidoyl N-phenylcarbamothioate.

Molecular Properties

Compound NameS-carbamimidoyl N-phenylcarbamothioate
PubChem CID87475883
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC NameS-carbamimidoyl N-phenylcarbamothioate
SMILES[H]/N=C(\N)SC(=O)Nc1ccccc1
InChIInChI=1S/C8H9N3OS/c9-7(10)13-8(12)11-6-4-2-1-3-5-6/h1-5H,(H3,9,10)(H,11,12)
InChIKeyFDFZOYSGVSCHPY-UHFFFAOYSA-N
XLogP1.85
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-carbamimidoyl N-phenylcarbamothioate 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

(3-anilino-3-oxopropyl) carbamimidothioate;hydrobromide
CID 3056803
S-(phenylcarbamoyl) ethanethioate
CID 130006234
S-benzyl N-phenylcarbamothioate
CID 11459176
molecular hydrogen;phenylurea
CID 143657584
carbamic acid;methane;phenylcarbamic acid
CID 70508846
phenylurea;thiourea
CID 160770333
(2-carbamimidoylsulfanylphenyl) carbamimidothioate;dihydroiodide
CID 68874096
1-phenylethyl carbamimidothioate;hydrobromide
CID 17385237
benzamide;phenylurea
CID 143432016
S-[triphenyl(phenylcarbamoylsulfanyl)-λ5-stibanyl] N-phenylcarbamothioate
CID 16686573
1-carbamimidoyl-3-phenyl-1-(propan-2-ylideneamino)urea
CID 87676590
phenylcarbamoyl benzenecarboximidate
CID 142010555

Frequently Asked Questions

What is the IUPAC name of S-carbamimidoyl N-phenylcarbamothioate?
The IUPAC name of S-carbamimidoyl N-phenylcarbamothioate (CID 87475883) is S-carbamimidoyl N-phenylcarbamothioate.
What is the SMILES notation for S-carbamimidoyl N-phenylcarbamothioate?
The canonical SMILES for S-carbamimidoyl N-phenylcarbamothioate is [H]/N=C(\N)SC(=O)Nc1ccccc1.
What is the InChIKey of S-carbamimidoyl N-phenylcarbamothioate?
The InChIKey is FDFZOYSGVSCHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c9-7(10)13-8(12)11-6-4-2-1-3-5-6/h1-5H,(H3,9,10)(H,11,12).
What are the key properties of S-carbamimidoyl N-phenylcarbamothioate?
S-carbamimidoyl N-phenylcarbamothioate has a molecular weight of 195.25 g/mol, XLogP of 1.85, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-carbamimidoyl N-phenylcarbamothioate is sourced from PubChem (CID 87475883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).