1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea

C11H14N4OS — CID 2393126

IUPAC1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H14N4OS/c1-6(2)12-11(17)13-7-3-4-8-9(5-7)15-10(16)14-8/h3-6H,1-2H3,(H2,12,13,17)(H2,14,15,16)
InChIKeyYMKVJNWYQVZJDL-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.55
Rot. Bonds2

About 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea

1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea (PubChem CID 2393126) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea
PubChem CID2393126
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H14N4OS/c1-6(2)12-11(17)13-7-3-4-8-9(5-7)15-10(16)14-8/h3-6H,1-2H3,(H2,12,13,17)(H2,14,15,16)
InChIKeyYMKVJNWYQVZJDL-UHFFFAOYSA-N
XLogP1.55
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.55
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-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea (CID 2393126) is 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea?
The InChIKey is YMKVJNWYQVZJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c1-6(2)12-11(17)13-7-3-4-8-9(5-7)15-10(16)14-8/h3-6H,1-2H3,(H2,12,13,17)(H2,14,15,16).
What are the key properties of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea?
1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea has a molecular weight of 250.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-propan-2-ylthiourea is sourced from PubChem (CID 2393126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).