1-(1H-imidazol-2-ylmethyl)-1-methylthiourea

C6H10N4S — CID 64511696

IUPAC1-(1H-imidazol-2-ylmethyl)-1-methylthiourea
SMILESCN(Cc1ncc[nH]1)C(N)=S
InChIInChI=1S/C6H10N4S/c1-10(6(7)11)4-5-8-2-3-9-5/h2-3H,4H2,1H3,(H2,7,11)(H,8,9)
InChIKeyJTIMRDBALHPZBP-UHFFFAOYSA-N
MW170.24 g/mol
LogP0.09
Rot. Bonds2

About 1-(1H-imidazol-2-ylmethyl)-1-methylthiourea

1-(1H-imidazol-2-ylmethyl)-1-methylthiourea (PubChem CID 64511696) has the molecular formula C6H10N4S and a molecular weight of 170.24 g/mol. Its IUPAC name is 1-(1H-imidazol-2-ylmethyl)-1-methylthiourea.

Molecular Properties

Compound Name1-(1H-imidazol-2-ylmethyl)-1-methylthiourea
PubChem CID64511696
Molecular FormulaC6H10N4S
Molecular Weight170.24 g/mol
Exact Mass170.06
IUPAC Name1-(1H-imidazol-2-ylmethyl)-1-methylthiourea
SMILESCN(Cc1ncc[nH]1)C(N)=S
InChIInChI=1S/C6H10N4S/c1-10(6(7)11)4-5-8-2-3-9-5/h2-3H,4H2,1H3,(H2,7,11)(H,8,9)
InChIKeyJTIMRDBALHPZBP-UHFFFAOYSA-N
XLogP0.09
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-carbamothioyl-N-(1H-imidazol-2-ylmethyl)-N-methylcyclopropane-1-carboxamide
CID 80590807
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 64511880
N-(1H-imidazol-2-ylmethyl)-N,2-dimethylpropanamide
CID 63929546
2-amino-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64517492
2-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N,3-dimethylbutanamide
CID 64510546
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylpropanamide
CID 64511881
N-(1H-imidazol-2-ylmethyl)-N-methylethanamine
CID 55285283
2-(aminomethyl)-N-(1H-imidazol-2-ylmethyl)-N-methylbutanamide
CID 64512267
5-[1H-imidazol-2-ylmethyl(methyl)sulfamoyl]thiophene-2-carbothioamide
CID 106271336
4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid
CID 64518115
2-cyclopropyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63940618
4-[1H-imidazol-2-ylmethyl(methyl)carbamoyl]benzoic acid
CID 64519669

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-2-ylmethyl)-1-methylthiourea?
The IUPAC name of 1-(1H-imidazol-2-ylmethyl)-1-methylthiourea (CID 64511696) is 1-(1H-imidazol-2-ylmethyl)-1-methylthiourea.
What is the SMILES notation for 1-(1H-imidazol-2-ylmethyl)-1-methylthiourea?
The canonical SMILES for 1-(1H-imidazol-2-ylmethyl)-1-methylthiourea is CN(Cc1ncc[nH]1)C(N)=S.
What is the InChIKey of 1-(1H-imidazol-2-ylmethyl)-1-methylthiourea?
The InChIKey is JTIMRDBALHPZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4S/c1-10(6(7)11)4-5-8-2-3-9-5/h2-3H,4H2,1H3,(H2,7,11)(H,8,9).
What are the key properties of 1-(1H-imidazol-2-ylmethyl)-1-methylthiourea?
1-(1H-imidazol-2-ylmethyl)-1-methylthiourea has a molecular weight of 170.24 g/mol, XLogP of 0.09, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-2-ylmethyl)-1-methylthiourea is sourced from PubChem (CID 64511696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).