(4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene

C17H15BrN4S — CID 91065891

IUPAC(4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene
SMILESBrc1ccc(C/N=N/c2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H15BrN4S/c18-12-7-5-11(6-8-12)9-21-22-16-15-13-3-1-2-4-14(13)23-17(15)20-10-19-16/h5-8,10H,1-4,9H2/b22-21+
InChIKeyWDAJBYRLVFPKDN-QURGRASLSA-N
MW387.31 g/mol
LogP5.62
Rot. Bonds3

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

(4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene (PubChem CID 91065891) has the molecular formula C17H15BrN4S and a molecular weight of 387.31 g/mol. Its IUPAC name is (4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene.

Molecular Properties

Compound Name(4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene
PubChem CID91065891
Molecular FormulaC17H15BrN4S
Molecular Weight387.31 g/mol
Exact Mass386.02
IUPAC Name(4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene
SMILESBrc1ccc(C/N=N/c2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H15BrN4S/c18-12-7-5-11(6-8-12)9-21-22-16-15-13-3-1-2-4-14(13)23-17(15)20-10-19-16/h5-8,10H,1-4,9H2/b22-21+
InChIKeyWDAJBYRLVFPKDN-QURGRASLSA-N
XLogP5.62
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.31
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yldiazenyl)methyl]benzonitrile
CID 91552176
(2-methyl-1H-indol-3-yl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene
CID 91055746
N-(5-bromo-2-pyridinyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3771723
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
1-(4-bromophenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propan-1-one
CID 4837000
4-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 110172539
12-(5-bromo-1,3-dihydroisoindol-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene
CID 133471683
dimethyl-[2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)ethyl]azanium
CID 4006009
4-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 717679
N,N-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 806289
4-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 731473
12-[(5-bromo-3-pyridinyl)methylsulfanyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 39530247

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene?
The IUPAC name of (4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene (CID 91065891) is (4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene.
What is the SMILES notation for (4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene?
The canonical SMILES for (4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene is Brc1ccc(C/N=N/c2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of (4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene?
The InChIKey is WDAJBYRLVFPKDN-QURGRASLSA-N. The full InChI is InChI=1S/C17H15BrN4S/c18-12-7-5-11(6-8-12)9-21-22-16-15-13-3-1-2-4-14(13)23-17(15)20-10-19-16/h5-8,10H,1-4,9H2/b22-21+.
What are the key properties of (4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene?
(4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene has a molecular weight of 387.31 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazene is sourced from PubChem (CID 91065891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).