(6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H25FN4S — CID 7317942

IUPAC(6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCC(C)(C)[C@@H]1CCc2sc3ncnc(NN=Cc4ccc(F)cc4)c3c2C1
InChIInChI=1S/C22H25FN4S/c1-4-22(2,3)15-7-10-18-17(11-15)19-20(24-13-25-21(19)28-18)27-26-12-14-5-8-16(23)9-6-14/h5-6,8-9,12-13,15H,4,7,10-11H2,1-3H3,(H,24,25,27)/t15-/m1/s1
InChIKeyJWXYOWBUMUDXNB-OAHLLOKOSA-N
MW396.54 g/mol
LogP5.82
Rot. Bonds5

About (6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

(6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 7317942) has the molecular formula C22H25FN4S and a molecular weight of 396.54 g/mol. Its IUPAC name is (6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name(6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID7317942
Molecular FormulaC22H25FN4S
Molecular Weight396.54 g/mol
Exact Mass396.18
IUPAC Name(6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCCC(C)(C)[C@@H]1CCc2sc3ncnc(NN=Cc4ccc(F)cc4)c3c2C1
InChIInChI=1S/C22H25FN4S/c1-4-22(2,3)15-7-10-18-17(11-15)19-20(24-13-25-21(19)28-18)27-26-12-14-5-8-16(23)9-6-14/h5-6,8-9,12-13,15H,4,7,10-11H2,1-3H3,(H,24,25,27)/t15-/m1/s1
InChIKeyJWXYOWBUMUDXNB-OAHLLOKOSA-N
XLogP5.82
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(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
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
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
(6R)-6-(2-methylbutan-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 92879112
(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-[(3-methoxyphenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4603814
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
N-[(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3148106
(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
N-[(E)-(4-fluorophenyl)methylideneamino]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 171905503

Frequently Asked Questions

What is the IUPAC name of (6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of (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) is (6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for (6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for (6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCC(C)(C)[C@@H]1CCc2sc3ncnc(NN=Cc4ccc(F)cc4)c3c2C1.
What is the InChIKey of (6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JWXYOWBUMUDXNB-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H25FN4S/c1-4-22(2,3)15-7-10-18-17(11-15)19-20(24-13-25-21(19)28-18)27-26-12-14-5-8-16(23)9-6-14/h5-6,8-9,12-13,15H,4,7,10-11H2,1-3H3,(H,24,25,27)/t15-/m1/s1.
What are the key properties of (6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
(6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 396.54 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-[(4-fluorophenyl)methylideneamino]-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 7317942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).