1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea

C19H23N7S2 — CID 161470445

IUPAC1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
SMILESCCNC(=S)NN=C(C(=NNC(=S)NCC)c1ccccn1)c1ccccc1
InChIInChI=1S/C19H23N7S2/c1-3-20-18(27)25-23-16(14-10-6-5-7-11-14)17(15-12-8-9-13-22-15)24-26-19(28)21-4-2/h5-13H,3-4H2,1-2H3,(H2,20,25,27)(H2,21,26,28)
InChIKeyFGLNKCTWPNZHGM-UHFFFAOYSA-N
MW413.58 g/mol
LogP2.16
Rot. Bonds7

About 1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea

1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea (PubChem CID 161470445) has the molecular formula C19H23N7S2 and a molecular weight of 413.58 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
PubChem CID161470445
Molecular FormulaC19H23N7S2
Molecular Weight413.58 g/mol
Exact Mass413.15
IUPAC Name1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
SMILESCCNC(=S)NN=C(C(=NNC(=S)NCC)c1ccccn1)c1ccccc1
InChIInChI=1S/C19H23N7S2/c1-3-20-18(27)25-23-16(14-10-6-5-7-11-14)17(15-12-8-9-13-22-15)24-26-19(28)21-4-2/h5-13H,3-4H2,1-2H3,(H2,20,25,27)(H2,21,26,28)
InChIKeyFGLNKCTWPNZHGM-UHFFFAOYSA-N
XLogP2.16
TPSA85.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.58
LogP ≤ 52.16
H-Bond Donors ≤ 54
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

1-ethyl-3-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 6509755
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-ethylthiourea
CID 54757237
1-[(E)-[phenyl(pyridin-2-yl)methylidene]amino]-3-propylthiourea
CID 10069308
1-(dipyridin-2-ylmethylideneamino)-3-ethylthiourea;1-(dipyridin-2-ylmethylideneamino)-3-prop-2-enylthiourea
CID 158902035
1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea
CID 162740768
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
1-(2-phenylethyl)-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3351585
1-butan-2-yl-3-[(Z)-1-pyridin-2-ylethylideneamino]thiourea
CID 5468466
1-butyl-3-(1-pyridin-2-ylethylideneamino)thiourea;dichlorocopper
CID 3005753
1-[2-(diethylamino)ethyl]-3-[(E)-1-pyridin-2-ylethylideneamino]thiourea;dihydrobromide
CID 12799010
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea (CID 161470445) is 1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea is CCNC(=S)NN=C(C(=NNC(=S)NCC)c1ccccn1)c1ccccc1.
What is the InChIKey of 1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea?
The InChIKey is FGLNKCTWPNZHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7S2/c1-3-20-18(27)25-23-16(14-10-6-5-7-11-14)17(15-12-8-9-13-22-15)24-26-19(28)21-4-2/h5-13H,3-4H2,1-2H3,(H2,20,25,27)(H2,21,26,28).
What are the key properties of 1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea?
1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea has a molecular weight of 413.58 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea is sourced from PubChem (CID 161470445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).