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

C23H27FN4S — CID 170922646

IUPAC1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene
SMILESCCC(C)(C)C1CCc2sc3ncnc(/N=N/C(C)c4ccc(F)cc4)c3c2C1
InChIInChI=1S/C23H27FN4S/c1-5-23(3,4)16-8-11-19-18(12-16)20-21(25-13-26-22(20)29-19)28-27-14(2)15-6-9-17(24)10-7-15/h6-7,9-10,13-14,16H,5,8,11-12H2,1-4H3/b28-27+
InChIKeyXTIYNSMHFCBXTB-BYYHNAKLSA-N
MW410.56 g/mol
LogP7.22
Rot. Bonds5

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

1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene (PubChem CID 170922646) has the molecular formula C23H27FN4S and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene.

Molecular Properties

Compound Name1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene
PubChem CID170922646
Molecular FormulaC23H27FN4S
Molecular Weight410.56 g/mol
Exact Mass410.19
IUPAC Name1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene
SMILESCCC(C)(C)C1CCc2sc3ncnc(/N=N/C(C)c4ccc(F)cc4)c3c2C1
InChIInChI=1S/C23H27FN4S/c1-5-23(3,4)16-8-11-19-18(12-16)20-21(25-13-26-22(20)29-19)28-27-14(2)15-6-9-17(24)10-7-15/h6-7,9-10,13-14,16H,5,8,11-12H2,1-4H3/b28-27+
InChIKeyXTIYNSMHFCBXTB-BYYHNAKLSA-N
XLogP7.22
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 57.22
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

(6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7317942
5-bromo-3-[[(6S)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazenyl]-1H-indol-2-ol
CID 136748761
6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6161834
(6S)-6-(2-methylbutan-2-yl)-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 92879123
6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2918431
(6S)-6-(2-methylbutan-2-yl)-N-[(E)-1-(4-methylphenyl)ethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7474617
N-[1-(4-chlorophenyl)ethylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4289567
(6S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 41079795
(6R)-6-(2-methylbutan-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 7430901
N-[(E)-(4-ethoxyphenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 6269431
(6R)-6-(2-methylbutan-2-yl)-N-(2-morpholin-4-ylethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1389235
2-ethoxy-6-[(Z)-[[(6R)-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136919440

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene?
The IUPAC name of 1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene (CID 170922646) is 1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene.
What is the SMILES notation for 1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene?
The canonical SMILES for 1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene is CCC(C)(C)C1CCc2sc3ncnc(/N=N/C(C)c4ccc(F)cc4)c3c2C1.
What is the InChIKey of 1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene?
The InChIKey is XTIYNSMHFCBXTB-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H27FN4S/c1-5-23(3,4)16-8-11-19-18(12-16)20-21(25-13-26-22(20)29-19)28-27-14(2)15-6-9-17(24)10-7-15/h6-7,9-10,13-14,16H,5,8,11-12H2,1-4H3/b28-27+.
What are the key properties of 1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene?
1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene has a molecular weight of 410.56 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)ethyl-[6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]diazene is sourced from PubChem (CID 170922646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).