3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea

C26H36N6OS2 — CID 147427246

IUPAC3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea
SMILESCCOc1ccc(C(=NNC(=S)N(CC)CC)C(=NNC(=S)N(CC)CC)c2ccccc2)cc1
InChIInChI=1S/C26H36N6OS2/c1-6-31(7-2)25(34)29-27-23(20-14-12-11-13-15-20)24(28-30-26(35)32(8-3)9-4)21-16-18-22(19-17-21)33-10-5/h11-19H,6-10H2,1-5H3,(H,29,34)(H,30,35)
InChIKeyYFEZHAKWLGDDQW-UHFFFAOYSA-N
MW512.75 g/mol
LogP4.63
Rot. Bonds11

About 3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea

3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea (PubChem CID 147427246) has the molecular formula C26H36N6OS2 and a molecular weight of 512.75 g/mol. Its IUPAC name is 3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea.

Molecular Properties

Compound Name3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea
PubChem CID147427246
Molecular FormulaC26H36N6OS2
Molecular Weight512.75 g/mol
Exact Mass512.24
IUPAC Name3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea
SMILESCCOc1ccc(C(=NNC(=S)N(CC)CC)C(=NNC(=S)N(CC)CC)c2ccccc2)cc1
InChIInChI=1S/C26H36N6OS2/c1-6-31(7-2)25(34)29-27-23(20-14-12-11-13-15-20)24(28-30-26(35)32(8-3)9-4)21-16-18-22(19-17-21)33-10-5/h11-19H,6-10H2,1-5H3,(H,29,34)(H,30,35)
InChIKeyYFEZHAKWLGDDQW-UHFFFAOYSA-N
XLogP4.63
TPSA64.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.75
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea
CID 160778161
copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-(4-methoxyphenyl)-2-phenylethylidene]amino]-N,N-diethylcarbamimidothioate
CID 159717011
N-[1-(4-ethoxyphenyl)ethylideneamino]benzamide
CID 912000
dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005727
3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea
CID 158465057
N-[(E)-1-(4-ethoxyphenyl)ethylideneamino]-2-(N-methylanilino)acetamide
CID 171978970
4-ethoxy-N-(4-ethoxyphenyl)-N-phenylaniline
CID 18996804
4-ethoxy-N-(1-phenylpentylideneamino)benzamide
CID 5197608
N-[(Z)-1-(4-ethoxyphenyl)ethylideneamino]-2-phenylacetamide
CID 5399435
N-(dipropylcarbamothioyl)-4-ethoxybenzamide
CID 4948995
benzamide;1,4-diethoxybenzene
CID 162120306
4-ethoxy-N-ethyl-N-phenylbenzamide
CID 721190

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea?
The IUPAC name of 3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea (CID 147427246) is 3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea.
What is the SMILES notation for 3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea?
The canonical SMILES for 3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea is CCOc1ccc(C(=NNC(=S)N(CC)CC)C(=NNC(=S)N(CC)CC)c2ccccc2)cc1.
What is the InChIKey of 3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea?
The InChIKey is YFEZHAKWLGDDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6OS2/c1-6-31(7-2)25(34)29-27-23(20-14-12-11-13-15-20)24(28-30-26(35)32(8-3)9-4)21-16-18-22(19-17-21)33-10-5/h11-19H,6-10H2,1-5H3,(H,29,34)(H,30,35).
What are the key properties of 3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea?
3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea has a molecular weight of 512.75 g/mol, XLogP of 4.63, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea is sourced from PubChem (CID 147427246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).