1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea

C22H37N7OS2 — CID 162740763

IUPAC1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea
SMILESCCNC(=S)N/N=C/C(=N\NC(=S)NCC)c1ccc(CN2C(C)(C)CCCC2(C)C)o1
InChIInChI=1S/C22H37N7OS2/c1-7-23-19(31)27-25-14-17(26-28-20(32)24-8-2)18-11-10-16(30-18)15-29-21(3,4)12-9-13-22(29,5)6/h10-11,14H,7-9,12-13,15H2,1-6H3,(H2,23,27,31)(H2,24,28,32)/b25-14+,26-17+
InChIKeyXFVNIHFNJHIPFS-ZVEROZJISA-N
MW479.72 g/mol
LogP3.48
Rot. Bonds8

About 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea

1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea (PubChem CID 162740763) has the molecular formula C22H37N7OS2 and a molecular weight of 479.72 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea
PubChem CID162740763
Molecular FormulaC22H37N7OS2
Molecular Weight479.72 g/mol
Exact Mass479.25
IUPAC Name1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea
SMILESCCNC(=S)N/N=C/C(=N\NC(=S)NCC)c1ccc(CN2C(C)(C)CCCC2(C)C)o1
InChIInChI=1S/C22H37N7OS2/c1-7-23-19(31)27-25-14-17(26-28-20(32)24-8-2)18-11-10-16(30-18)15-29-21(3,4)12-9-13-22(29,5)6/h10-11,14H,7-9,12-13,15H2,1-6H3,(H2,23,27,31)(H2,24,28,32)/b25-14+,26-17+
InChIKeyXFVNIHFNJHIPFS-ZVEROZJISA-N
XLogP3.48
TPSA89.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.72
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-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-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
CID 162741292
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
1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea
CID 167361131
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-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
CID 162741304
1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea
CID 162740768
1-[(Z)-[(2E)-1-(furan-2-yl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
CID 167361148
N-ethyl-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416150
1-ethyl-3-[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9392217
1-ethyl-3-[(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 3479357
1-ethyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]thiourea
CID 135468189

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea?
The IUPAC name of 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) is 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea is CCNC(=S)N/N=C/C(=N\NC(=S)NCC)c1ccc(CN2C(C)(C)CCCC2(C)C)o1.
What is the InChIKey of 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea?
The InChIKey is XFVNIHFNJHIPFS-ZVEROZJISA-N. The full InChI is InChI=1S/C22H37N7OS2/c1-7-23-19(31)27-25-14-17(26-28-20(32)24-8-2)18-11-10-16(30-18)15-29-21(3,4)12-9-13-22(29,5)6/h10-11,14H,7-9,12-13,15H2,1-6H3,(H2,23,27,31)(H2,24,28,32)/b25-14+,26-17+.
What are the key properties of 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea?
1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea has a molecular weight of 479.72 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-[5-[(2,2,6,6-tetramethylpiperidin-1-yl)methyl]furan-2-yl]ethylidene]amino]thiourea is sourced from PubChem (CID 162740763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).