1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea

C18H24N6O2S2 — CID 162741296

IUPAC1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
SMILESCCC(=N/NC(=S)NCc1ccco1)/C(C)=N/NC(=S)NCC1=CC=CCO1
InChIInChI=1S/C18H24N6O2S2/c1-3-16(22-24-18(28)20-12-15-8-6-10-26-15)13(2)21-23-17(27)19-11-14-7-4-5-9-25-14/h4-8,10H,3,9,11-12H2,1-2H3,(H2,19,23,27)(H2,20,24,28)/b21-13+,22-16-
InChIKeyIVYDSABKUFNCEY-LEUCPGGXSA-N
MW420.56 g/mol
LogP2.32
Rot. Bonds8

About 1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea

1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea (PubChem CID 162741296) has the molecular formula C18H24N6O2S2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
PubChem CID162741296
Molecular FormulaC18H24N6O2S2
Molecular Weight420.56 g/mol
Exact Mass420.14
IUPAC Name1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea
SMILESCCC(=N/NC(=S)NCc1ccco1)/C(C)=N/NC(=S)NCC1=CC=CCO1
InChIInChI=1S/C18H24N6O2S2/c1-3-16(22-24-18(28)20-12-15-8-6-10-26-15)13(2)21-23-17(27)19-11-14-7-4-5-9-25-14/h4-8,10H,3,9,11-12H2,1-2H3,(H2,19,23,27)(H2,20,24,28)/b21-13+,22-16-
InChIKeyIVYDSABKUFNCEY-LEUCPGGXSA-N
XLogP2.32
TPSA95.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.32
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-[(E)-1-(3-bromophenyl)propylideneamino]-3-(furan-2-ylmethyl)thiourea
CID 11068551
1-(furan-2-ylmethyl)-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
CID 8981711
1-(furan-2-ylmethyl)-3-[(Z)-(2-methylphenyl)methylideneamino]thiourea
CID 7808774
1-(furan-2-ylmethyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135643822
1-(furan-2-ylmethyl)-3-undecylthiourea
CID 19651324
1-dodecyl-3-(furan-2-ylmethyl)thiourea
CID 19651410
1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea
CID 17277646
1-(furan-2-ylmethyl)-3-[(Z)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]thiourea
CID 9396679
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea
CID 9213380
N-(furan-2-ylmethylcarbamothioyl)cyclopropanecarboxamide
CID 1243044
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 7944842
1-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 19469291

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea (CID 162741296) is 1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea is CCC(=N/NC(=S)NCc1ccco1)/C(C)=N/NC(=S)NCC1=CC=CCO1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
The InChIKey is IVYDSABKUFNCEY-LEUCPGGXSA-N. The full InChI is InChI=1S/C18H24N6O2S2/c1-3-16(22-24-18(28)20-12-15-8-6-10-26-15)13(2)21-23-17(27)19-11-14-7-4-5-9-25-14/h4-8,10H,3,9,11-12H2,1-2H3,(H2,19,23,27)(H2,20,24,28)/b21-13+,22-16-.
What are the key properties of 1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea?
1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea has a molecular weight of 420.56 g/mol, XLogP of 2.32, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(Z)-[(2E)-2-(2H-pyran-6-ylmethylcarbamothioylhydrazinylidene)pentan-3-ylidene]amino]thiourea is sourced from PubChem (CID 162741296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).