[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate

C9H12ClN3OS2 — CID 36522118

IUPAC[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C9H12ClN3OS2/c1-13(8(14)5-15-9(11)12)4-6-2-3-7(10)16-6/h2-3H,4-5H2,1H3,(H3,11,12)
InChIKeyYIQOAPLWYAXAAN-UHFFFAOYSA-N
MW277.80 g/mol
LogP1.99
Rot. Bonds4

About [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate

[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate (PubChem CID 36522118) has the molecular formula C9H12ClN3OS2 and a molecular weight of 277.80 g/mol. Its IUPAC name is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate.

Molecular Properties

Compound Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate
PubChem CID36522118
Molecular FormulaC9H12ClN3OS2
Molecular Weight277.80 g/mol
Exact Mass277.01
IUPAC Name[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate
SMILES[H]/N=C(\N)SCC(=O)N(C)Cc1ccc(Cl)s1
InChIInChI=1S/C9H12ClN3OS2/c1-13(8(14)5-15-9(11)12)4-6-2-3-7(10)16-6/h2-3H,4-5H2,1H3,(H3,11,12)
InChIKeyYIQOAPLWYAXAAN-UHFFFAOYSA-N
XLogP1.99
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-3-oxobutanamide
CID 60951660
2-(5-amino-2-chlorophenyl)sulfanyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 79127346
2-(carbamoylamino)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 167865036
2-(4-amino-3-methylphenyl)sulfanyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 79129036
2-[(5-chlorothiophen-2-yl)methyl-methylamino]ethanimidamide
CID 61442075
N-[(5-chlorothiophen-2-yl)methyl]-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-N-methylacetamide
CID 79410702
2-[2-aminoethyl(methyl)amino]-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 55103655
2-(2-amino-4-fluorophenyl)sulfanyl-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 43304154
N-[(5-chlorothiophen-2-yl)methyl]-N-methylprop-2-ynamide
CID 130639217
2-(4-chlorophenyl)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylacetamide
CID 78792244
N-[(5-chlorothiophen-2-yl)methyl]-5-hydroxy-N-methylpentanamide
CID 79198622
6-[(5-chlorothiophen-2-yl)methyl-methylamino]-6-oxohexanoic acid
CID 54874852

Frequently Asked Questions

What is the IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate?
The IUPAC name of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate (CID 36522118) is [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate.
What is the SMILES notation for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate?
The canonical SMILES for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate is [H]/N=C(\N)SCC(=O)N(C)Cc1ccc(Cl)s1.
What is the InChIKey of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate?
The InChIKey is YIQOAPLWYAXAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS2/c1-13(8(14)5-15-9(11)12)4-6-2-3-7(10)16-6/h2-3H,4-5H2,1H3,(H3,11,12).
What are the key properties of [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate?
[2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate has a molecular weight of 277.80 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-chlorothiophen-2-yl)methyl-methylamino]-2-oxoethyl] carbamimidothioate is sourced from PubChem (CID 36522118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).