[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate

C15H18N4O2S2 — CID 8539528

IUPAC[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H18N4O2S2/c1-9(23-15(22)19-6-2-3-7-19)13(20)16-10-4-5-11-12(8-10)18-14(21)17-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,20)(H2,17,18,21)/t9-/m1/s1
InChIKeyVSVTVZRFVLRSEK-SECBINFHSA-N
MW350.47 g/mol
LogP2.30
Rot. Bonds3

About [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate

[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate (PubChem CID 8539528) has the molecular formula C15H18N4O2S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate
PubChem CID8539528
Molecular FormulaC15H18N4O2S2
Molecular Weight350.47 g/mol
Exact Mass350.09
IUPAC Name[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate
SMILESC[C@@H](SC(=S)N1CCCC1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H18N4O2S2/c1-9(23-15(22)19-6-2-3-7-19)13(20)16-10-4-5-11-12(8-10)18-14(21)17-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,20)(H2,17,18,21)/t9-/m1/s1
InChIKeyVSVTVZRFVLRSEK-SECBINFHSA-N
XLogP2.30
TPSA80.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7606742
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-piperidin-1-ylpropanamide
CID 22109568
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 7583965
2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46630247
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539310
(2R)-2-(4-acetamidophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8948756
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 8539552
(2R)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[[4-phenyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 30826050
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] pyrrolidine-1-carbodithioate
CID 9494444
(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 8736548
2,2-difluoro-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 103605142
(2S)-2-[(3R)-3-methylpiperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9275584

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate?
The IUPAC name of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate (CID 8539528) is [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate is C[C@@H](SC(=S)N1CCCC1)C(=O)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate?
The InChIKey is VSVTVZRFVLRSEK-SECBINFHSA-N. The full InChI is InChI=1S/C15H18N4O2S2/c1-9(23-15(22)19-6-2-3-7-19)13(20)16-10-4-5-11-12(8-10)18-14(21)17-11/h4-5,8-9H,2-3,6-7H2,1H3,(H,16,20)(H2,17,18,21)/t9-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate?
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate has a molecular weight of 350.47 g/mol, XLogP of 2.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 8539528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).