N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C18H23N7S2 — CID 145105124

About N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 145105124) has the molecular formula C18H23N7S2 and a molecular weight of 401.57 g/mol. Its IUPAC name is N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
• PubChem CID: 145105124
• Molecular Formula: C18H23N7S2
• Molecular Weight: 401.57 g/mol
• Exact Mass: 401.15
• IUPAC Name: N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
• SMILES: C=N/C(=C\SCNC1=NCCCN1)c1csc(-c2cnc(CCC)nc2)n1
• InChI: InChI=1S/C18H23N7S2/c1-3-5-16-22-8-13(9-23-16)17-25-15(11-27-17)14(19-2)10-26-12-24-18-20-6-4-7-21-18/h8-11H,2-7,12H2,1H3,(H2,20,21,24)/b14-10-
• InChIKey: WCZHDJZFIYXJKC-UVTDQMKNSA-N
• XLogP: 3.18
• TPSA: 87.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.57
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?

The IUPAC name of N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 145105124) is N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

What is the SMILES notation for N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?

The canonical SMILES for N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is C=N/C(=C\SCNC1=NCCCN1)c1csc(-c2cnc(CCC)nc2)n1.

What is the InChIKey of N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?

The InChIKey is WCZHDJZFIYXJKC-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H23N7S2/c1-3-5-16-22-8-13(9-23-16)17-25-15(11-27-17)14(19-2)10-26-12-24-18-20-6-4-7-21-18/h8-11H,2-7,12H2,1H3,(H2,20,21,24)/b14-10-.

What are the key properties of N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine?

N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 401.57 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(Z)-2-(methylideneamino)-2-[2-(2-propylpyrimidin-5-yl)-1,3-thiazol-4-yl]ethenyl]sulfanylmethyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 145105124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).