S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine

C22H36N4S3 — CID 142522740

IUPACS-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine
SMILESC=C(N)Nc1c(C(C)C)cc(SC)cc1C(C)C.CC(C)(C)c1ncc(SN)s1
InChIInChI=1S/C15H24N2S.C7H12N2S2/c1-9(2)13-7-12(18-6)8-14(10(3)4)15(13)17-11(5)16;1-7(2,3)6-9-4-5(10-6)11-8/h7-10,17H,5,16H2,1-4,6H3;4H,8H2,1-3H3
InChIKeyGCUYMVKNTFIXDY-UHFFFAOYSA-N
MW452.76 g/mol
LogP6.90
Rot. Bonds6

About S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine

S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine (PubChem CID 142522740) has the molecular formula C22H36N4S3 and a molecular weight of 452.76 g/mol. Its IUPAC name is S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine.

Molecular Properties

Compound NameS-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine
PubChem CID142522740
Molecular FormulaC22H36N4S3
Molecular Weight452.76 g/mol
Exact Mass452.21
IUPAC NameS-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine
SMILESC=C(N)Nc1c(C(C)C)cc(SC)cc1C(C)C.CC(C)(C)c1ncc(SN)s1
InChIInChI=1S/C15H24N2S.C7H12N2S2/c1-9(2)13-7-12(18-6)8-14(10(3)4)15(13)17-11(5)16;1-7(2,3)6-9-4-5(10-6)11-8/h7-10,17H,5,16H2,1-4,6H3;4H,8H2,1-3H3
InChIKeyGCUYMVKNTFIXDY-UHFFFAOYSA-N
XLogP6.90
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.76
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine?
The IUPAC name of S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine (CID 142522740) is S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine.
What is the SMILES notation for S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine?
The canonical SMILES for S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine is C=C(N)Nc1c(C(C)C)cc(SC)cc1C(C)C.CC(C)(C)c1ncc(SN)s1.
What is the InChIKey of S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine?
The InChIKey is GCUYMVKNTFIXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S.C7H12N2S2/c1-9(2)13-7-12(18-6)8-14(10(3)4)15(13)17-11(5)16;1-7(2,3)6-9-4-5(10-6)11-8/h7-10,17H,5,16H2,1-4,6H3;4H,8H2,1-3H3.
What are the key properties of S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine?
S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine has a molecular weight of 452.76 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-tert-butyl-1,3-thiazol-5-yl)thiohydroxylamine;1-N'-[4-methylsulfanyl-2,6-di(propan-2-yl)phenyl]ethene-1,1-diamine is sourced from PubChem (CID 142522740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).