[2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium

C24H29F3N7OS+ — CID 144847702

About [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium

[2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium (PubChem CID 144847702) has the molecular formula C24H29F3N7OS+ and a molecular weight of 520.61 g/mol. Its IUPAC name is [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium.

Molecular Properties

• Compound Name: [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
• PubChem CID: 144847702
• Molecular Formula: C24H29F3N7OS+
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.21
• IUPAC Name: [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium
• SMILES: CN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc(C=[NH2+])c(N)cc4N(C)C)c23)C1
• InChI: InChI=1S/C24H28F3N7OS/c1-33(2)18-10-16(29)14(11-28)8-17(18)32-21-20-15-5-4-13(9-19(15)36-22(20)31-12-30-21)23(35)34(3)7-6-24(25,26)27/h8,10-13,28H,4-7,9,29H2,1-3H3,(H,30,31,32)/p+1/t13-/m0/s1
• InChIKey: MSDPVKSGPVJRHE-ZDUSSCGKSA-O
• XLogP: 2.78
• TPSA: 112.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

The IUPAC name of [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium (CID 144847702) is [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium.

What is the SMILES notation for [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

The canonical SMILES for [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium is CN(CCC(F)(F)F)C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc(C=[NH2+])c(N)cc4N(C)C)c23)C1.

What is the InChIKey of [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

The InChIKey is MSDPVKSGPVJRHE-ZDUSSCGKSA-O. The full InChI is InChI=1S/C24H28F3N7OS/c1-33(2)18-10-16(29)14(11-28)8-17(18)32-21-20-15-5-4-13(9-19(15)36-22(20)31-12-30-21)23(35)34(3)7-6-24(25,26)27/h8,10-13,28H,4-7,9,29H2,1-3H3,(H,30,31,32)/p+1/t13-/m0/s1.

What are the key properties of [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium?

[2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium has a molecular weight of 520.61 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-4-(dimethylamino)-5-[[(7S)-7-[methyl(3,3,3-trifluoropropyl)carbamoyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methylideneazanium is sourced from PubChem (CID 144847702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).