1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea

C9H10N4OS — CID 2325958

IUPAC1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C9H10N4OS/c1-10-9(15)11-5-2-3-6-7(4-5)13-8(14)12-6/h2-4H,1H3,(H2,10,11,15)(H2,12,13,14)
InChIKeyFSGVTTCOBSNYEK-UHFFFAOYSA-N
MW222.27 g/mol
LogP0.77
Rot. Bonds1

About 1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea

1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (PubChem CID 2325958) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
PubChem CID2325958
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C9H10N4OS/c1-10-9(15)11-5-2-3-6-7(4-5)13-8(14)12-6/h2-4H,1H3,(H2,10,11,15)(H2,12,13,14)
InChIKeyFSGVTTCOBSNYEK-UHFFFAOYSA-N
XLogP0.77
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The IUPAC name of 1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (CID 2325958) is 1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The canonical SMILES for 1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is CNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The InChIKey is FSGVTTCOBSNYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-10-9(15)11-5-2-3-6-7(4-5)13-8(14)12-6/h2-4H,1H3,(H2,10,11,15)(H2,12,13,14).
What are the key properties of 1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea has a molecular weight of 222.27 g/mol, XLogP of 0.77, 1 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is sourced from PubChem (CID 2325958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).