methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate

C15H20N4O3S — CID 2325870

IUPACmethyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H20N4O3S/c1-22-13(20)5-3-2-4-8-16-15(23)17-10-6-7-11-12(9-10)19-14(21)18-11/h6-7,9H,2-5,8H2,1H3,(H2,16,17,23)(H2,18,19,21)
InChIKeyHCBMNPMSRNSBCM-UHFFFAOYSA-N
MW336.42 g/mol
LogP1.88
Rot. Bonds7

About methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate

methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate (PubChem CID 2325870) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate
PubChem CID2325870
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Namemethyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H20N4O3S/c1-22-13(20)5-3-2-4-8-16-15(23)17-10-6-7-11-12(9-10)19-14(21)18-11/h6-7,9H,2-5,8H2,1H3,(H2,16,17,23)(H2,18,19,21)
InChIKeyHCBMNPMSRNSBCM-UHFFFAOYSA-N
XLogP1.88
TPSA99.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate (CID 2325870) is methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate?
The InChIKey is HCBMNPMSRNSBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-22-13(20)5-3-2-4-8-16-15(23)17-10-6-7-11-12(9-10)19-14(21)18-11/h6-7,9H,2-5,8H2,1H3,(H2,16,17,23)(H2,18,19,21).
What are the key properties of methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate?
methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate has a molecular weight of 336.42 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioylamino]hexanoate is sourced from PubChem (CID 2325870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).