1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C13H16N4O2S — CID 2105675

IUPAC1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=c1[nH]c2ccc(NC(=S)NC[C@@H]3CCCO3)cc2[nH]1
InChIInChI=1S/C13H16N4O2S/c18-12-16-10-4-3-8(6-11(10)17-12)15-13(20)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,14,15,20)(H2,16,17,18)/t9-/m0/s1
InChIKeyHMVMSNJUHNDISY-VIFPVBQESA-N
MW292.36 g/mol
LogP1.32
Rot. Bonds3

About 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 2105675) has the molecular formula C13H16N4O2S and a molecular weight of 292.36 g/mol. Its IUPAC name is 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID2105675
Molecular FormulaC13H16N4O2S
Molecular Weight292.36 g/mol
Exact Mass292.10
IUPAC Name1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESO=c1[nH]c2ccc(NC(=S)NC[C@@H]3CCCO3)cc2[nH]1
InChIInChI=1S/C13H16N4O2S/c18-12-16-10-4-3-8(6-11(10)17-12)15-13(20)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,14,15,20)(H2,16,17,18)/t9-/m0/s1
InChIKeyHMVMSNJUHNDISY-VIFPVBQESA-N
XLogP1.32
TPSA81.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonylamino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 25350812
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133179125
1-(3,5-dichlorophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8658316
1-(3,5-difluorophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27600507
1-(4-chloro-3-nitrophenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8618647
1-(4-chloro-3-nitrophenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8618650
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340

Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 2105675) is 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is O=c1[nH]c2ccc(NC(=S)NC[C@@H]3CCCO3)cc2[nH]1.
What is the InChIKey of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is HMVMSNJUHNDISY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16N4O2S/c18-12-16-10-4-3-8(6-11(10)17-12)15-13(20)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H2,14,15,20)(H2,16,17,18)/t9-/m0/s1.
What are the key properties of 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 292.36 g/mol, XLogP of 1.32, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 2105675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).