4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile

C18H15N5S — CID 91552176

IUPAC4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile
SMILESN#Cc1ccc(C/N=N/c2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C18H15N5S/c19-9-12-5-7-13(8-6-12)10-22-23-17-16-14-3-1-2-4-15(14)24-18(16)21-11-20-17/h5-8,11H,1-4,10H2/b23-22+
InChIKeyAWFAINNSVRYIIT-GHVJWSGMSA-N
MW333.42 g/mol
LogP4.73
Rot. Bonds3

About 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile

4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile (PubChem CID 91552176) has the molecular formula C18H15N5S and a molecular weight of 333.42 g/mol. Its IUPAC name is 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile
PubChem CID91552176
Molecular FormulaC18H15N5S
Molecular Weight333.42 g/mol
Exact Mass333.10
IUPAC Name4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile
SMILESN#Cc1ccc(C/N=N/c2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C18H15N5S/c19-9-12-5-7-13(8-6-12)10-22-23-17-16-14-3-1-2-4-15(14)24-18(16)21-11-20-17/h5-8,11H,1-4,10H2/b23-22+
InChIKeyAWFAINNSVRYIIT-GHVJWSGMSA-N
XLogP4.73
TPSA74.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene
CID 91065891
(2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene
CID 91055746
4-[[(3S)-3-methyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)piperazin-1-yl]methyl]benzonitrile
CID 99784284
4-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethoxy]benzonitrile
CID 30762324
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
4-[(7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 82032218
(2R)-N-(4-cyanophenyl)-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)propanamide
CID 7886834
4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
(2S)-3-(4-methylphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanenitrile
CID 8521916
2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanylmethyl)benzonitrile
CID 8577595
N-(3-cyanophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetamide
CID 7790509
2-[3-hydroxy-1-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)azetidin-3-yl]acetonitrile
CID 133497842

Frequently Asked Questions

What is the IUPAC name of 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile?
The IUPAC name of 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile (CID 91552176) is 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile.
What is the SMILES notation for 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile?
The canonical SMILES for 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile is N#Cc1ccc(C/N=N/c2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile?
The InChIKey is AWFAINNSVRYIIT-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H15N5S/c19-9-12-5-7-13(8-6-12)10-22-23-17-16-14-3-1-2-4-15(14)24-18(16)21-11-20-17/h5-8,11H,1-4,10H2/b23-22+.
What are the key properties of 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile?
4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile has a molecular weight of 333.42 g/mol, XLogP of 4.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile is sourced from PubChem (CID 91552176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).