carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride

C9H13ClN4S — CID 68882563

IUPACcarbamimidoyl N'-benzylcarbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)S/C(N)=N/Cc1ccccc1
InChIInChI=1S/C9H12N4S.ClH/c10-8(11)14-9(12)13-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,10,11)(H2,12,13);1H
InChIKeyVMCPOHWZKVJJTL-UHFFFAOYSA-N
MW244.75 g/mol
LogP1.55
Rot. Bonds2

About carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride

carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride (PubChem CID 68882563) has the molecular formula C9H13ClN4S and a molecular weight of 244.75 g/mol. Its IUPAC name is carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride.

Molecular Properties

Compound Namecarbamimidoyl N'-benzylcarbamimidothioate;hydrochloride
PubChem CID68882563
Molecular FormulaC9H13ClN4S
Molecular Weight244.75 g/mol
Exact Mass244.05
IUPAC Namecarbamimidoyl N'-benzylcarbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)S/C(N)=N/Cc1ccccc1
InChIInChI=1S/C9H12N4S.ClH/c10-8(11)14-9(12)13-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,10,11)(H2,12,13);1H
InChIKeyVMCPOHWZKVJJTL-UHFFFAOYSA-N
XLogP1.55
TPSA88.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.75
LogP ≤ 51.55
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'}

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Related Compounds

benzyl carbamimidothioate;hydron;iodide
CID 174804173
2-benzyl-1-carbamimidoyl-1-propylguanidine
CID 24839408
(4-propan-2-ylphenyl)methyl N'-benzylcarbamimidothioate
CID 8776114
N'-benzyl-2-hydroxyethanimidamide
CID 90668671
ethylbenzene;ethyl carbamimidothioate
CID 142078509
2-N'-benzyl-1-N',2-N-dihydroxyethanediimidamide
CID 137274391
N'-benzylpropanimidamide
CID 45122449
2-phenylethanimidamide
CID 27787
4-N'-benzyl-5-methylsulfanylthiophene-2,4-dicarboximidamide
CID 18537123
S-carbamimidoyl N-phenylcarbamothioate
CID 87475883
2-N'-(2-phenylethyl)ethanediimidamide
CID 70522604
2-benzyl-1-phenylguanidine
CID 12910062

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride?
The IUPAC name of carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride (CID 68882563) is carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride.
What is the SMILES notation for carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride?
The canonical SMILES for carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)S/C(N)=N/Cc1ccccc1.
What is the InChIKey of carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride?
The InChIKey is VMCPOHWZKVJJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4S.ClH/c10-8(11)14-9(12)13-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,10,11)(H2,12,13);1H.
What are the key properties of carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride?
carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride has a molecular weight of 244.75 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl N'-benzylcarbamimidothioate;hydrochloride is sourced from PubChem (CID 68882563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).