1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea

C21H37N7OS2 — CID 162741292

IUPAC1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
SMILESCCCCN(CCCC)Cc1ccc(C(/C=N/NC(=S)NCC)=N/NC(=S)NCC)o1
InChIInChI=1S/C21H37N7OS2/c1-5-9-13-28(14-10-6-2)16-17-11-12-19(29-17)18(25-27-21(31)23-8-4)15-24-26-20(30)22-7-3/h11-12,15H,5-10,13-14,16H2,1-4H3,(H2,22,26,30)(H2,23,27,31)/b24-15+,25-18+
InChIKeyGQZHRLXWJDXMAO-NZCNRJORSA-N
MW467.71 g/mol
LogP3.34
Rot. Bonds14

About 1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea

1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea (PubChem CID 162741292) has the molecular formula C21H37N7OS2 and a molecular weight of 467.71 g/mol. Its IUPAC name is 1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
PubChem CID162741292
Molecular FormulaC21H37N7OS2
Molecular Weight467.71 g/mol
Exact Mass467.25
IUPAC Name1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
SMILESCCCCN(CCCC)Cc1ccc(C(/C=N/NC(=S)NCC)=N/NC(=S)NCC)o1
InChIInChI=1S/C21H37N7OS2/c1-5-9-13-28(14-10-6-2)16-17-11-12-19(29-17)18(25-27-21(31)23-8-4)15-24-26-20(30)22-7-3/h11-12,15H,5-10,13-14,16H2,1-4H3,(H2,22,26,30)(H2,23,27,31)/b24-15+,25-18+
InChIKeyGQZHRLXWJDXMAO-NZCNRJORSA-N
XLogP3.34
TPSA89.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.71
LogP ≤ 53.34
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-benzyl-3-[[5-[(dibutylamino)methyl]furan-2-carbonyl]amino]thiourea
CID 46373892
5-[[butyl(2-carboxyethyl)amino]methyl]furan-2-carboxylic acid
CID 82330538
1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
CID 162741304
1-[5-[(dibutylamino)methyl]furan-2-yl]-2-ethoxyprop-2-en-1-one;ethane
CID 162740794
1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea
CID 176525051
1-[5-[[benzyl(butyl)amino]methyl]furan-2-yl]ethanone
CID 162741048
1-[(Z)-[(2E)-1-(furan-2-yl)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]-3-methylthiourea
CID 167361148
1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
CID 177393867
1-[(E)-(4-butoxyphenyl)methylideneamino]-3-ethylthiourea
CID 7728683
1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea
CID 162741103
copper-64;1-ethyl-3-[(Z)-[(3E)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 10450672
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea (CID 162741292) is 1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea is CCCCN(CCCC)Cc1ccc(C(/C=N/NC(=S)NCC)=N/NC(=S)NCC)o1.
What is the InChIKey of 1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea?
The InChIKey is GQZHRLXWJDXMAO-NZCNRJORSA-N. The full InChI is InChI=1S/C21H37N7OS2/c1-5-9-13-28(14-10-6-2)16-17-11-12-19(29-17)18(25-27-21(31)23-8-4)15-24-26-20(30)22-7-3/h11-12,15H,5-10,13-14,16H2,1-4H3,(H2,22,26,30)(H2,23,27,31)/b24-15+,25-18+.
What are the key properties of 1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea?
1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea has a molecular weight of 467.71 g/mol, XLogP of 3.34, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(2E)-1-[5-[(dibutylamino)methyl]furan-2-yl]-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea is sourced from PubChem (CID 162741292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).