methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide

C15H18IN3OS3 — CID 173429898

IUPACmethyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide
SMILESCS/C(=N\CCSCc1ccsn1)NC(=O)c1ccccc1.I
InChIInChI=1S/C15H17N3OS3.HI/c1-20-15(17-14(19)12-5-3-2-4-6-12)16-8-10-21-11-13-7-9-22-18-13;/h2-7,9H,8,10-11H2,1H3,(H,16,17,19);1H
InChIKeyXNVSGJMVQRFRTR-UHFFFAOYSA-N
MW479.43 g/mol
LogP4.14
Rot. Bonds6

About methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide

methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide (PubChem CID 173429898) has the molecular formula C15H18IN3OS3 and a molecular weight of 479.43 g/mol. Its IUPAC name is methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide
PubChem CID173429898
Molecular FormulaC15H18IN3OS3
Molecular Weight479.43 g/mol
Exact Mass478.97
IUPAC Namemethyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide
SMILESCS/C(=N\CCSCc1ccsn1)NC(=O)c1ccccc1.I
InChIInChI=1S/C15H17N3OS3.HI/c1-20-15(17-14(19)12-5-3-2-4-6-12)16-8-10-21-11-13-7-9-22-18-13;/h2-7,9H,8,10-11H2,1H3,(H,16,17,19);1H
InChIKeyXNVSGJMVQRFRTR-UHFFFAOYSA-N
XLogP4.14
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl N-benzoyl-N'-[2-(pyridin-2-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide
CID 173429929
methyl N-benzoyl-N'-(phenylcarbamoyl)carbamimidothioate
CID 5369730
butyl N-[benzamido(methylsulfanyl)methylidene]carbamate
CID 57037267
methyl N-benzoyl-N'-(4-ethoxyphenyl)carbamimidothioate
CID 135408938
1-cyano-2-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-3-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]guanidine
CID 54395031
methyl N-benzoyl-N'-(2,6-dichloro-4-formyl-3-pyridinyl)carbamimidothioate
CID 170187834
methyl N-benzoylcarbamimidothioate
CID 138962835
methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate
CID 126497909
[1-benzamido-2,2-bis(methylsulfanyl)ethenyl]-triphenylphosphanium
CID 3090277
N-(ethylcarbamoyl)benzamide
CID 23273840
methyl N'-carbamoyl-N-(4-methoxybenzoyl)carbamimidothioate
CID 134892189
[benzamido(methylsulfanyl)methylidene]-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]azanium iodide
CID 20508681

Frequently Asked Questions

What is the IUPAC name of methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide (CID 173429898) is methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide is CS/C(=N\CCSCc1ccsn1)NC(=O)c1ccccc1.I.
What is the InChIKey of methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide?
The InChIKey is XNVSGJMVQRFRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS3.HI/c1-20-15(17-14(19)12-5-3-2-4-6-12)16-8-10-21-11-13-7-9-22-18-13;/h2-7,9H,8,10-11H2,1H3,(H,16,17,19);1H.
What are the key properties of methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide?
methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide has a molecular weight of 479.43 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzoyl-N'-[2-(1,2-thiazol-3-ylmethylsulfanyl)ethyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 173429898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).