tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate

C15H19N3O4S — CID 19380096

IUPACtert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate
SMILESCC(NSC(=O)OC(C)(C)C)C(=O)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C15H19N3O4S/c1-9(17-23-14(21)22-15(2,3)4)12(19)18-11-8-6-5-7-10(11)16-13(18)20/h5-9,17H,1-4H3,(H,16,20)
InChIKeyOAVNEGOMXDIMRA-UHFFFAOYSA-N
MW337.40 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate

tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate (PubChem CID 19380096) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate.

Molecular Properties

Compound Nametert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate
PubChem CID19380096
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Nametert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate
SMILESCC(NSC(=O)OC(C)(C)C)C(=O)n1c(=O)[nH]c2ccccc21
InChIInChI=1S/C15H19N3O4S/c1-9(17-23-14(21)22-15(2,3)4)12(19)18-11-8-6-5-7-10(11)16-13(18)20/h5-9,17H,1-4H3,(H,16,20)
InChIKeyOAVNEGOMXDIMRA-UHFFFAOYSA-N
XLogP2.53
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 54078336
2-oxo-3H-benzimidazole-1-carbonyl chloride
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2-oxo-3H-benzimidazole-1-carboxamide;hydrochloride
CID 68841950
3-(2,2,4,4-tetramethylpentan-3-yl)-1H-benzimidazol-2-one
CID 20720849
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] 2-oxo-3H-benzimidazole-1-carboxylate
CID 14762847
tert-butyl N-(2-sulfanylidene-3H-benzimidazol-1-yl)carbamate
CID 23063525
tert-butyl (3R)-3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59918926
tert-butyl N-[(2S)-1-(5,6-dimethyl-2-oxo-3H-benzimidazol-1-yl)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 10760223
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
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1-O-tert-butyl 3-O-methyl (3R,4R)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1,3-dicarboxylate
CID 11999570
tert-butyl (2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoate
CID 102000912
tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate
CID 101161061

Frequently Asked Questions

What is the IUPAC name of tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate?
The IUPAC name of tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate (CID 19380096) is tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate.
What is the SMILES notation for tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate?
The canonical SMILES for tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate is CC(NSC(=O)OC(C)(C)C)C(=O)n1c(=O)[nH]c2ccccc21.
What is the InChIKey of tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate?
The InChIKey is OAVNEGOMXDIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-9(17-23-14(21)22-15(2,3)4)12(19)18-11-8-6-5-7-10(11)16-13(18)20/h5-9,17H,1-4H3,(H,16,20).
What are the key properties of tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate?
tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate has a molecular weight of 337.40 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[1-oxo-1-(2-oxo-3H-benzimidazol-1-yl)propan-2-yl]amino]sulfanylformate is sourced from PubChem (CID 19380096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).