methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide

C9H14ClIN2S3 — CID 173377773

IUPACmethyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\CCSCc1ccc(Cl)s1.I
InChIInChI=1S/C9H13ClN2S3.HI/c1-13-9(11)12-4-5-14-6-7-2-3-8(10)15-7;/h2-3H,4-6H2,1H3,(H2,11,12);1H
InChIKeyRQRYLICWWZEWJS-UHFFFAOYSA-N
MW408.78 g/mol
LogP3.93
Rot. Bonds5

About methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide

methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide (PubChem CID 173377773) has the molecular formula C9H14ClIN2S3 and a molecular weight of 408.78 g/mol. Its IUPAC name is methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide
PubChem CID173377773
Molecular FormulaC9H14ClIN2S3
Molecular Weight408.78 g/mol
Exact Mass407.91
IUPAC Namemethyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\CCSCc1ccc(Cl)s1.I
InChIInChI=1S/C9H13ClN2S3.HI/c1-13-9(11)12-4-5-14-6-7-2-3-8(10)15-7;/h2-3H,4-6H2,1H3,(H2,11,12);1H
InChIKeyRQRYLICWWZEWJS-UHFFFAOYSA-N
XLogP3.93
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.78
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]carbamimidothioate
CID 20509956
4-[(5-chlorothiophen-2-yl)methylsulfanyl]butan-2-amine
CID 66233246
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-methylpropan-1-amine
CID 66224951
N'-[2-(5-chlorothiophen-2-yl)ethyl]cyclopropanecarboximidamide
CID 106043235
2-[4-(5-chlorothiophen-2-yl)butyl]guanidine
CID 95448839
2-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-methoxyacetamide
CID 60701138
2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]-methylamino]propanoic acid
CID 62626392
1-[(5-chlorothiophen-2-yl)methyl]-N'-hydroxy-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108637
1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 111072263
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-N-cyclohexylpropanamide
CID 78850861
N'-[2-(5-chlorothiophen-2-yl)ethyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 111072326
(2R)-4-amino-2-[[2-[(5-chlorothiophen-2-yl)methylsulfanyl]acetyl]amino]-4-oxobutanoic acid
CID 107821452

Frequently Asked Questions

What is the IUPAC name of methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide (CID 173377773) is methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide is CS/C(N)=N\CCSCc1ccc(Cl)s1.I.
What is the InChIKey of methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide?
The InChIKey is RQRYLICWWZEWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2S3.HI/c1-13-9(11)12-4-5-14-6-7-2-3-8(10)15-7;/h2-3H,4-6H2,1H3,(H2,11,12);1H.
What are the key properties of methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide?
methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide has a molecular weight of 408.78 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[2-[(5-chlorothiophen-2-yl)methylsulfanyl]ethyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 173377773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).