N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H27N5S — CID 7184074

About N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 7184074) has the molecular formula C22H27N5S and a molecular weight of 393.56 g/mol. Its IUPAC name is N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 7184074
• Molecular Formula: C22H27N5S
• Molecular Weight: 393.56 g/mol
• Exact Mass: 393.20
• IUPAC Name: N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
• SMILES: CCN(CC)c1ccc(/C=N\Nc2ncnc3sc4c(c23)CCCC4)c(C)c1
• InChI: InChI=1S/C22H27N5S/c1-4-27(5-2)17-11-10-16(15(3)12-17)13-25-26-21-20-18-8-6-7-9-19(18)28-22(20)24-14-23-21/h10-14H,4-9H2,1-3H3,(H,23,24,26)/b25-13-
• InChIKey: CMTPOYMJJBENKB-MXAYSNPKSA-N
• XLogP: 5.17
• TPSA: 53.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.56
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 7184074) is N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is CCN(CC)c1ccc(/C=N\Nc2ncnc3sc4c(c23)CCCC4)c(C)c1.

What is the InChIKey of N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

The InChIKey is CMTPOYMJJBENKB-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H27N5S/c1-4-27(5-2)17-11-10-16(15(3)12-17)13-25-26-21-20-18-8-6-7-9-19(18)28-22(20)24-14-23-21/h10-14H,4-9H2,1-3H3,(H,23,24,26)/b25-13-.

What are the key properties of N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?

N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 393.56 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-(diethylamino)-2-methylphenyl]methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 7184074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).