1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea

C19H32N8OS2 — CID 162741103

IUPAC1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(C(/C)=N/NC(=S)NCC)\c1ccc(CN2CCN(C)CC2)o1
InChIInChI=1S/C19H32N8OS2/c1-5-20-18(29)24-22-14(3)17(23-25-19(30)21-6-2)16-8-7-15(28-16)13-27-11-9-26(4)10-12-27/h7-8H,5-6,9-13H2,1-4H3,(H2,20,24,29)(H2,21,25,30)/b22-14+,23-17-
InChIKeyFAJNNOAAZKWWAQ-PBDXNDDNSA-N
MW452.65 g/mol
LogP1.08
Rot. Bonds8

About 1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea

1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea (PubChem CID 162741103) has the molecular formula C19H32N8OS2 and a molecular weight of 452.65 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea
PubChem CID162741103
Molecular FormulaC19H32N8OS2
Molecular Weight452.65 g/mol
Exact Mass452.21
IUPAC Name1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(C(/C)=N/NC(=S)NCC)\c1ccc(CN2CCN(C)CC2)o1
InChIInChI=1S/C19H32N8OS2/c1-5-20-18(29)24-22-14(3)17(23-25-19(30)21-6-2)16-8-7-15(28-16)13-27-11-9-26(4)10-12-27/h7-8H,5-6,9-13H2,1-4H3,(H2,20,24,29)(H2,21,25,30)/b22-14+,23-17-
InChIKeyFAJNNOAAZKWWAQ-PBDXNDDNSA-N
XLogP1.08
TPSA92.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.65
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-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
N-ethyl-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19416150
1-[(5-bromofuran-2-yl)methyl]-4-methylpiperazine
CID 2838208
N-[2-(4-ethoxyphenyl)ethyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
CID 74230966
N-[3-(4-hydroxyphenyl)propyl]-5-[(4-methylpiperazin-1-yl)methyl]furan-2-carboxamide
CID 74230046
1,3-diethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110915049
5-[(4-ethylpiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 20992392
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
5-[(4-propylpiperazin-1-yl)methyl]furan-2-carbohydrazide
CID 55214583
5-[2-(4-methylpiperazin-1-yl)ethyl]furan-2-carboxylic acid
CID 139348467
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone
CID 72901420
N-ethyl-5-[(4-methylpiperazin-1-yl)methyl]-N-[(E)-3-phenylprop-2-enyl]furan-2-carboxamide
CID 50983656

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea (CID 162741103) is 1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea is CCNC(=S)N/N=C(C(/C)=N/NC(=S)NCC)\c1ccc(CN2CCN(C)CC2)o1.
What is the InChIKey of 1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea?
The InChIKey is FAJNNOAAZKWWAQ-PBDXNDDNSA-N. The full InChI is InChI=1S/C19H32N8OS2/c1-5-20-18(29)24-22-14(3)17(23-25-19(30)21-6-2)16-8-7-15(28-16)13-27-11-9-26(4)10-12-27/h7-8H,5-6,9-13H2,1-4H3,(H2,20,24,29)(H2,21,25,30)/b22-14+,23-17-.
What are the key properties of 1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea?
1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea has a molecular weight of 452.65 g/mol, XLogP of 1.08, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]propan-2-ylidene]amino]thiourea is sourced from PubChem (CID 162741103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).