4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

C16H15N5O2S — CID 17468955

IUPAC4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCn1c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)nc2ccccc21
InChIInChI=1S/C16H15N5O2S/c1-4-21-12-8-6-5-7-11(12)18-15(21)24-14-10(9-17)13(22)19(2)16(23)20(14)3/h5-8H,4H2,1-3H3
InChIKeyNHCOOULTPPSAJH-UHFFFAOYSA-N
MW341.40 g/mol
LogP1.48
Rot. Bonds3

About 4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile

4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (PubChem CID 17468955) has the molecular formula C16H15N5O2S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
PubChem CID17468955
Molecular FormulaC16H15N5O2S
Molecular Weight341.40 g/mol
Exact Mass341.09
IUPAC Name4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
SMILESCCn1c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)nc2ccccc21
InChIInChI=1S/C16H15N5O2S/c1-4-21-12-8-6-5-7-11(12)18-15(21)24-14-10(9-17)13(22)19(2)16(23)20(14)3/h5-8H,4H2,1-3H3
InChIKeyNHCOOULTPPSAJH-UHFFFAOYSA-N
XLogP1.48
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 24606278
1,3-dimethyl-2,4-dioxo-6-([1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ylsulfanyl)pyrimidine-5-carbonitrile
CID 18272167
1-ethyl-2-hydroxysulfanylbenzimidazole
CID 143815190
2-(1-ethylbenzimidazol-2-yl)sulfanylacetic acid
CID 720898
1-ethyl-3-methylquinoxalin-2-one
CID 139075519
3-[(1-ethylbenzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 17017814
6-amino-1,3-dimethyl-5-[2-(1-methylbenzimidazol-2-yl)sulfanylacetyl]pyrimidine-2,4-dione
CID 3922487
1,3-dimethyl-2,4-dioxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)pyrimidine-5-carbonitrile
CID 128850542
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-propan-2-ylpropanamide
CID 46810604
(2S)-2-(1-ethylbenzimidazol-2-yl)sulfanylbutanoic acid
CID 751743
N-(2-cyanoethyl)-2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-phenylacetamide
CID 7246599
4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 52558933

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile (CID 17468955) is 4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is CCn1c(Sc2c(C#N)c(=O)n(C)c(=O)n2C)nc2ccccc21.
What is the InChIKey of 4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
The InChIKey is NHCOOULTPPSAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2S/c1-4-21-12-8-6-5-7-11(12)18-15(21)24-14-10(9-17)13(22)19(2)16(23)20(14)3/h5-8H,4H2,1-3H3.
What are the key properties of 4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile?
4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile has a molecular weight of 341.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethylbenzimidazol-2-yl)sulfanyl-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 17468955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).