S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine

C21H33FN4S2 — CID 142522658

IUPACS-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine
SMILESC=C(N)Nc1c(C(C)C)cncc1C(C)C.CC(C)(C)c1cc(F)c(SN)s1
InChIInChI=1S/C13H21N3.C8H12FNS2/c1-8(2)11-6-15-7-12(9(3)4)13(11)16-10(5)14;1-8(2,3)6-4-5(9)7(11-6)12-10/h6-9H,5,14H2,1-4H3,(H,15,16);4H,10H2,1-3H3
InChIKeyGMAWBLJAZOITHY-UHFFFAOYSA-N
MW424.66 g/mol
LogP6.32
Rot. Bonds5

About S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine

S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine (PubChem CID 142522658) has the molecular formula C21H33FN4S2 and a molecular weight of 424.66 g/mol. Its IUPAC name is S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine.

Molecular Properties

Compound NameS-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine
PubChem CID142522658
Molecular FormulaC21H33FN4S2
Molecular Weight424.66 g/mol
Exact Mass424.21
IUPAC NameS-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine
SMILESC=C(N)Nc1c(C(C)C)cncc1C(C)C.CC(C)(C)c1cc(F)c(SN)s1
InChIInChI=1S/C13H21N3.C8H12FNS2/c1-8(2)11-6-15-7-12(9(3)4)13(11)16-10(5)14;1-8(2,3)6-4-5(9)7(11-6)12-10/h6-9H,5,14H2,1-4H3,(H,15,16);4H,10H2,1-3H3
InChIKeyGMAWBLJAZOITHY-UHFFFAOYSA-N
XLogP6.32
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.66
LogP ≤ 56.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine?
The IUPAC name of S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine (CID 142522658) is S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine.
What is the SMILES notation for S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine?
The canonical SMILES for S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine is C=C(N)Nc1c(C(C)C)cncc1C(C)C.CC(C)(C)c1cc(F)c(SN)s1.
What is the InChIKey of S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine?
The InChIKey is GMAWBLJAZOITHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.C8H12FNS2/c1-8(2)11-6-15-7-12(9(3)4)13(11)16-10(5)14;1-8(2,3)6-4-5(9)7(11-6)12-10/h6-9H,5,14H2,1-4H3,(H,15,16);4H,10H2,1-3H3.
What are the key properties of S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine?
S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine has a molecular weight of 424.66 g/mol, XLogP of 6.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-(5-tert-butyl-3-fluorothiophen-2-yl)thiohydroxylamine;1-N'-[3,5-di(propan-2-yl)-4-pyridinyl]ethene-1,1-diamine is sourced from PubChem (CID 142522658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).