5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine

C22H35N5S2 — CID 142522955

IUPAC5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine
SMILESC=CN.C=S(N)c1cnc(C(C)(C)C)s1.Nc1c2c(cc3c1C(N)CC3)CCC2
InChIInChI=1S/C12H16N2.C8H14N2S2.C2H5N/c13-10-5-4-8-6-7-2-1-3-9(7)12(14)11(8)10;1-8(2,3)7-10-5-6(11-7)12(4)9;1-2-3/h6,10H,1-5,13-14H2;5H,4,9H2,1-3H3;2H,1,3H2
InChIKeyWNQKSGOKQRVYMG-UHFFFAOYSA-N
MW433.69 g/mol
LogP4.17
Rot. Bonds1

About 5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine

5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine (PubChem CID 142522955) has the molecular formula C22H35N5S2 and a molecular weight of 433.69 g/mol. Its IUPAC name is 5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine.

Molecular Properties

Compound Name5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine
PubChem CID142522955
Molecular FormulaC22H35N5S2
Molecular Weight433.69 g/mol
Exact Mass433.23
IUPAC Name5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine
SMILESC=CN.C=S(N)c1cnc(C(C)(C)C)s1.Nc1c2c(cc3c1C(N)CC3)CCC2
InChIInChI=1S/C12H16N2.C8H14N2S2.C2H5N/c13-10-5-4-8-6-7-2-1-3-9(7)12(14)11(8)10;1-8(2,3)7-10-5-6(11-7)12(4)9;1-2-3/h6,10H,1-5,13-14H2;5H,4,9H2,1-3H3;2H,1,3H2
InChIKeyWNQKSGOKQRVYMG-UHFFFAOYSA-N
XLogP4.17
TPSA116.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.69
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 165370015
ethane;ethene;1,2,3,5,6,7-hexahydro-s-indacen-4-amine
CID 145387694
1-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 167348293
2-(2-hydroxypropan-2-yl)-1,3-thiazole-5-sulfinamide;(7-oxo-2,3,5,6-tetrahydro-1H-s-indacen-4-yl)urea
CID 142522743
(1R)-6-methyl-2,3-dihydro-1H-indene-1,7-diamine
CID 130682325
1-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-4-(3-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-oxo-1λ6-thia-2,4,7-triazacyclohepten-3-one
CID 146610927
5-bromo-6-methyl-2,3-dihydro-1H-inden-4-amine
CID 146380579
(2R)-2-methyl-3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-8-amine
CID 146610837
6-cyclopropyl-5-methyl-2,3-dihydro-1H-inden-4-amine
CID 146570694
5-methylidene-2,3,6,7-tetrahydro-1H-s-indacen-4-amine
CID 142522585
5-chloro-7-methyl-2,3-dihydro-1H-inden-1-amine
CID 91618885
(1S)-5-fluoro-7-methyl-2,3-dihydro-1H-inden-1-amine
CID 130739092

Frequently Asked Questions

What is the IUPAC name of 5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine?
The IUPAC name of 5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine (CID 142522955) is 5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine.
What is the SMILES notation for 5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine?
The canonical SMILES for 5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine is C=CN.C=S(N)c1cnc(C(C)(C)C)s1.Nc1c2c(cc3c1C(N)CC3)CCC2.
What is the InChIKey of 5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine?
The InChIKey is WNQKSGOKQRVYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2.C8H14N2S2.C2H5N/c13-10-5-4-8-6-7-2-1-3-9(7)12(14)11(8)10;1-8(2,3)7-10-5-6(11-7)12(4)9;1-2-3/h6,10H,1-5,13-14H2;5H,4,9H2,1-3H3;2H,1,3H2.
What are the key properties of 5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine?
5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine has a molecular weight of 433.69 g/mol, XLogP of 4.17, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino(methylidene)-λ4-sulfanyl]-2-tert-butyl-1,3-thiazole;ethenamine;1,2,3,5,6,7-hexahydro-s-indacene-1,8-diamine is sourced from PubChem (CID 142522955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).