1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide

C10H15N3S — CID 130601758

IUPAC1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide
SMILESCC1(Cn2ccnc2C(N)=S)CCC1
InChIInChI=1S/C10H15N3S/c1-10(3-2-4-10)7-13-6-5-12-9(13)8(11)14/h5-6H,2-4,7H2,1H3,(H2,11,14)
InChIKeySQDDDVDSVGTUGF-UHFFFAOYSA-N
MW209.32 g/mol
LogP1.71
Rot. Bonds3

About 1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide

1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide (PubChem CID 130601758) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide.

Molecular Properties

Compound Name1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide
PubChem CID130601758
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide
SMILESCC1(Cn2ccnc2C(N)=S)CCC1
InChIInChI=1S/C10H15N3S/c1-10(3-2-4-10)7-13-6-5-12-9(13)8(11)14/h5-6H,2-4,7H2,1H3,(H2,11,14)
InChIKeySQDDDVDSVGTUGF-UHFFFAOYSA-N
XLogP1.71
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide?
The IUPAC name of 1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide (CID 130601758) is 1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide.
What is the SMILES notation for 1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide?
The canonical SMILES for 1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide is CC1(Cn2ccnc2C(N)=S)CCC1.
What is the InChIKey of 1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide?
The InChIKey is SQDDDVDSVGTUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c1-10(3-2-4-10)7-13-6-5-12-9(13)8(11)14/h5-6H,2-4,7H2,1H3,(H2,11,14).
What are the key properties of 1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide?
1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide has a molecular weight of 209.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylcyclobutyl)methyl]imidazole-2-carbothioamide is sourced from PubChem (CID 130601758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).