5-anilino-1H-imidazole-2-carbothioamide

C10H10N4S — CID 139665842

IUPAC5-anilino-1H-imidazole-2-carbothioamide
SMILESNC(=S)c1ncc(Nc2ccccc2)[nH]1
InChIInChI=1S/C10H10N4S/c11-9(15)10-12-6-8(14-10)13-7-4-2-1-3-5-7/h1-6,13H,(H2,11,15)(H,12,14)
InChIKeyMXPBWDLHOSYSAN-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.79
Rot. Bonds3

About 5-anilino-1H-imidazole-2-carbothioamide

5-anilino-1H-imidazole-2-carbothioamide (PubChem CID 139665842) has the molecular formula C10H10N4S and a molecular weight of 218.29 g/mol. Its IUPAC name is 5-anilino-1H-imidazole-2-carbothioamide.

Molecular Properties

Compound Name5-anilino-1H-imidazole-2-carbothioamide
PubChem CID139665842
Molecular FormulaC10H10N4S
Molecular Weight218.29 g/mol
Exact Mass218.06
IUPAC Name5-anilino-1H-imidazole-2-carbothioamide
SMILESNC(=S)c1ncc(Nc2ccccc2)[nH]1
InChIInChI=1S/C10H10N4S/c11-9(15)10-12-6-8(14-10)13-7-4-2-1-3-5-7/h1-6,13H,(H2,11,15)(H,12,14)
InChIKeyMXPBWDLHOSYSAN-UHFFFAOYSA-N
XLogP1.79
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.79
H-Bond Donors ≤ 53
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 5-anilino-1H-imidazole-2-carbothioamide?
The IUPAC name of 5-anilino-1H-imidazole-2-carbothioamide (CID 139665842) is 5-anilino-1H-imidazole-2-carbothioamide.
What is the SMILES notation for 5-anilino-1H-imidazole-2-carbothioamide?
The canonical SMILES for 5-anilino-1H-imidazole-2-carbothioamide is NC(=S)c1ncc(Nc2ccccc2)[nH]1.
What is the InChIKey of 5-anilino-1H-imidazole-2-carbothioamide?
The InChIKey is MXPBWDLHOSYSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S/c11-9(15)10-12-6-8(14-10)13-7-4-2-1-3-5-7/h1-6,13H,(H2,11,15)(H,12,14).
What are the key properties of 5-anilino-1H-imidazole-2-carbothioamide?
5-anilino-1H-imidazole-2-carbothioamide has a molecular weight of 218.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilino-1H-imidazole-2-carbothioamide is sourced from PubChem (CID 139665842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).