(1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate

C6H11N5S — CID 77060660

IUPAC(1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate
SMILESCn1ccnc1CSC(N)=NN
InChIInChI=1S/C6H11N5S/c1-11-3-2-9-5(11)4-12-6(7)10-8/h2-3H,4,8H2,1H3,(H2,7,10)
InChIKeyZLLLEXXGDXRJCZ-UHFFFAOYSA-N
MW185.26 g/mol
LogP-0.16
Rot. Bonds2

About (1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate

(1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate (PubChem CID 77060660) has the molecular formula C6H11N5S and a molecular weight of 185.26 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate
PubChem CID77060660
Molecular FormulaC6H11N5S
Molecular Weight185.26 g/mol
Exact Mass185.07
IUPAC Name(1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate
SMILESCn1ccnc1CSC(N)=NN
InChIInChI=1S/C6H11N5S/c1-11-3-2-9-5(11)4-12-6(7)10-8/h2-3H,4,8H2,1H3,(H2,7,10)
InChIKeyZLLLEXXGDXRJCZ-UHFFFAOYSA-N
XLogP-0.16
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.26
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole
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CID 11567222
N'-[(1-methylimidazol-2-yl)methyl]propanimidamide
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2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294363
N'-[2-(1-methylimidazol-2-yl)ethyl]butanimidamide
CID 63177420
2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine
CID 52662333
3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
CID 79133511
1-methyl-2-[3-(1-methylimidazol-2-yl)propyl]imidazole
CID 67392091
2-(fluoromethyl)-1-methylimidazole
CID 11679811
methanamine;1-methyl-2-propylimidazole
CID 164902083
2-amino-4-[(1-methylimidazol-2-yl)methylsulfanyl]butanoic acid
CID 60929872
4-[(1-methylimidazol-2-yl)methylsulfanyl]naphthalen-1-ol
CID 112596145

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate (CID 77060660) is (1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate is Cn1ccnc1CSC(N)=NN.
What is the InChIKey of (1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate?
The InChIKey is ZLLLEXXGDXRJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N5S/c1-11-3-2-9-5(11)4-12-6(7)10-8/h2-3H,4,8H2,1H3,(H2,7,10).
What are the key properties of (1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate?
(1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate has a molecular weight of 185.26 g/mol, XLogP of -0.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).