1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea

C21H35N7OS2 — CID 162740793

IUPAC1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C(/C)=N/NC(=S)NC)\c1ccc(CN2C(C)(C)CCCC2(C)C)o1
InChIInChI=1S/C21H35N7OS2/c1-14(24-26-18(30)22-6)17(25-27-19(31)23-7)16-10-9-15(29-16)13-28-20(2,3)11-8-12-21(28,4)5/h9-10H,8,11-13H2,1-7H3,(H2,22,26,30)(H2,23,27,31)/b24-14+,25-17-
InChIKeyDYJCYJAWUZVMKX-MNXXMNJASA-N
MW465.69 g/mol
LogP3.09
Rot. Bonds6

About 1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea

1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea (PubChem CID 162740793) has the molecular formula C21H35N7OS2 and a molecular weight of 465.69 g/mol. Its IUPAC name is 1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea
PubChem CID162740793
Molecular FormulaC21H35N7OS2
Molecular Weight465.69 g/mol
Exact Mass465.23
IUPAC Name1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C(/C)=N/NC(=S)NC)\c1ccc(CN2C(C)(C)CCCC2(C)C)o1
InChIInChI=1S/C21H35N7OS2/c1-14(24-26-18(30)22-6)17(25-27-19(31)23-7)16-10-9-15(29-16)13-28-20(2,3)11-8-12-21(28,4)5/h9-10H,8,11-13H2,1-7H3,(H2,22,26,30)(H2,23,27,31)/b24-14+,25-17-
InChIKeyDYJCYJAWUZVMKX-MNXXMNJASA-N
XLogP3.09
TPSA89.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.69
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea
CID 162741103
1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea
CID 162740763
1-methyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-[5-[(3,3,5,5-tetramethylmorpholin-4-yl)methyl]furan-2-yl]ethylidene]amino]thiourea
CID 162740931
1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 6399159
copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate
CID 167361179
1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea
CID 167361317
2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]-3-phenylpropanoic acid
CID 58544828
[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]azanide;rhenium
CID 172957953
[[[1-[4-(methylamino)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158749013
N-methyl-5-[(1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]furan-2-carboxamide
CID 72924876
N-[[(2S,5R)-1-methyl-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxamide
CID 166613163
6-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]pyridin-2-amine
CID 18771644

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea (CID 162740793) is 1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea is CNC(=S)N/N=C(C(/C)=N/NC(=S)NC)\c1ccc(CN2C(C)(C)CCCC2(C)C)o1.
What is the InChIKey of 1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea?
The InChIKey is DYJCYJAWUZVMKX-MNXXMNJASA-N. The full InChI is InChI=1S/C21H35N7OS2/c1-14(24-26-18(30)22-6)17(25-27-19(31)23-7)16-10-9-15(29-16)13-28-20(2,3)11-8-12-21(28,4)5/h9-10H,8,11-13H2,1-7H3,(H2,22,26,30)(H2,23,27,31)/b24-14+,25-17-.
What are the key properties of 1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea?
1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea has a molecular weight of 465.69 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-[(1Z)-1-(methylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea is sourced from PubChem (CID 162740793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).