N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine

C18H22N8S2 — CID 88588864

IUPACN-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine
SMILESCc1cnc(Nc2nc(Sc3ccc(N)cc3)nc(N3CCN(C)CC3)n2)s1
InChIInChI=1S/C18H22N8S2/c1-12-11-20-17(27-12)22-15-21-16(26-9-7-25(2)8-10-26)24-18(23-15)28-14-5-3-13(19)4-6-14/h3-6,11H,7-10,19H2,1-2H3,(H,20,21,22,23,24)
InChIKeyWLWGUMHFVGHNRD-UHFFFAOYSA-N
MW414.56 g/mol
LogP2.87
Rot. Bonds5

About N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine

N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine (PubChem CID 88588864) has the molecular formula C18H22N8S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine
PubChem CID88588864
Molecular FormulaC18H22N8S2
Molecular Weight414.56 g/mol
Exact Mass414.14
IUPAC NameN-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine
SMILESCc1cnc(Nc2nc(Sc3ccc(N)cc3)nc(N3CCN(C)CC3)n2)s1
InChIInChI=1S/C18H22N8S2/c1-12-11-20-17(27-12)22-15-21-16(26-9-7-25(2)8-10-26)24-18(23-15)28-14-5-3-13(19)4-6-14/h3-6,11H,7-10,19H2,1-2H3,(H,20,21,22,23,24)
InChIKeyWLWGUMHFVGHNRD-UHFFFAOYSA-N
XLogP2.87
TPSA96.09 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine (CID 88588864) is N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine is Cc1cnc(Nc2nc(Sc3ccc(N)cc3)nc(N3CCN(C)CC3)n2)s1.
What is the InChIKey of N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine?
The InChIKey is WLWGUMHFVGHNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8S2/c1-12-11-20-17(27-12)22-15-21-16(26-9-7-25(2)8-10-26)24-18(23-15)28-14-5-3-13(19)4-6-14/h3-6,11H,7-10,19H2,1-2H3,(H,20,21,22,23,24).
What are the key properties of N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine?
N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine has a molecular weight of 414.56 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-aminophenyl)sulfanyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 88588864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).