S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine

C18H16N6S3 — CID 142032034

IUPACS-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1ccc(Nc2nc(N)c(-c3nc(-c4cccc(N)c4)cs3)s2)cc1
InChIInChI=1S/C18H16N6S3/c19-11-3-1-2-10(8-11)14-9-25-17(23-14)15-16(20)24-18(26-15)22-12-4-6-13(27-21)7-5-12/h1-9H,19-21H2,(H,22,24)
InChIKeyHUYYXXNAUWTPCW-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.81
Rot. Bonds5

About S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine

S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine (PubChem CID 142032034) has the molecular formula C18H16N6S3 and a molecular weight of 412.57 g/mol. Its IUPAC name is S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine
PubChem CID142032034
Molecular FormulaC18H16N6S3
Molecular Weight412.57 g/mol
Exact Mass412.06
IUPAC NameS-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine
SMILESNSc1ccc(Nc2nc(N)c(-c3nc(-c4cccc(N)c4)cs3)s2)cc1
InChIInChI=1S/C18H16N6S3/c19-11-3-1-2-10(8-11)14-9-25-17(23-14)15-16(20)24-18(26-15)22-12-4-6-13(27-21)7-5-12/h1-9H,19-21H2,(H,22,24)
InChIKeyHUYYXXNAUWTPCW-UHFFFAOYSA-N
XLogP4.81
TPSA115.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine?
The IUPAC name of S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine (CID 142032034) is S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine?
The canonical SMILES for S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine is NSc1ccc(Nc2nc(N)c(-c3nc(-c4cccc(N)c4)cs3)s2)cc1.
What is the InChIKey of S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine?
The InChIKey is HUYYXXNAUWTPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S3/c19-11-3-1-2-10(8-11)14-9-25-17(23-14)15-16(20)24-18(26-15)22-12-4-6-13(27-21)7-5-12/h1-9H,19-21H2,(H,22,24).
What are the key properties of S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine?
S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine has a molecular weight of 412.57 g/mol, XLogP of 4.81, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[[4-amino-5-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]amino]phenyl]thiohydroxylamine is sourced from PubChem (CID 142032034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).