benzyl carbamimidothioate;hydron;iodide

C8H11IN2S — CID 174804173

IUPACbenzyl carbamimidothioate;hydron;iodide
SMILES[H+].[H]/N=C(\N)SCc1ccccc1.[I-]
InChIInChI=1S/C8H10N2S.HI/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
InChIKeyLUPWVALVTOSZBY-UHFFFAOYSA-N
MW294.16 g/mol
LogP-1.07
Rot. Bonds2

About benzyl carbamimidothioate;hydron;iodide

benzyl carbamimidothioate;hydron;iodide (PubChem CID 174804173) has the molecular formula C8H11IN2S and a molecular weight of 294.16 g/mol. Its IUPAC name is benzyl carbamimidothioate;hydron;iodide.

Molecular Properties

Compound Namebenzyl carbamimidothioate;hydron;iodide
PubChem CID174804173
Molecular FormulaC8H11IN2S
Molecular Weight294.16 g/mol
Exact Mass293.97
IUPAC Namebenzyl carbamimidothioate;hydron;iodide
SMILES[H+].[H]/N=C(\N)SCc1ccccc1.[I-]
InChIInChI=1S/C8H10N2S.HI/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
InChIKeyLUPWVALVTOSZBY-UHFFFAOYSA-N
XLogP-1.07
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl carbamimidothioate;hydron;iodide 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

[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
CID 57174195
ethylbenzene;ethyl carbamimidothioate
CID 142078509
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
[5-(carbamimidoylsulfanylmethyl)-3,4-diphenylthiophen-2-yl]methyl carbamimidothioate
CID 59497830
[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
benzyl carbamimidothioate;2-(2-tert-butylphenyl)benzenesulfonic acid
CID 3110796
(3-pent-2-ynylphenyl)methyl carbamimidothioate
CID 91399687
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate
CID 97179643

Frequently Asked Questions

What is the IUPAC name of benzyl carbamimidothioate;hydron;iodide?
The IUPAC name of benzyl carbamimidothioate;hydron;iodide (CID 174804173) is benzyl carbamimidothioate;hydron;iodide.
What is the SMILES notation for benzyl carbamimidothioate;hydron;iodide?
The canonical SMILES for benzyl carbamimidothioate;hydron;iodide is [H+].[H]/N=C(\N)SCc1ccccc1.[I-].
What is the InChIKey of benzyl carbamimidothioate;hydron;iodide?
The InChIKey is LUPWVALVTOSZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S.HI/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H.
What are the key properties of benzyl carbamimidothioate;hydron;iodide?
benzyl carbamimidothioate;hydron;iodide has a molecular weight of 294.16 g/mol, XLogP of -1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl carbamimidothioate;hydron;iodide is sourced from PubChem (CID 174804173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).