1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea

C20H30N6OS2 — CID 162741277

IUPAC1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
SMILESCCNC(=S)NN=C1/C(=N/NC(=S)NCC)CCC1CCOCc1ccccc1
InChIInChI=1S/C20H30N6OS2/c1-3-21-19(28)25-23-17-11-10-16(18(17)24-26-20(29)22-4-2)12-13-27-14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H2,21,25,28)(H2,22,26,29)/b23-17+,24-18?
InChIKeyNFCJCOCXUMBWDA-AALPEOGESA-N
MW434.64 g/mol
LogP2.68
Rot. Bonds9

About 1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea

1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea (PubChem CID 162741277) has the molecular formula C20H30N6OS2 and a molecular weight of 434.64 g/mol. Its IUPAC name is 1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
PubChem CID162741277
Molecular FormulaC20H30N6OS2
Molecular Weight434.64 g/mol
Exact Mass434.19
IUPAC Name1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
SMILESCCNC(=S)NN=C1/C(=N/NC(=S)NCC)CCC1CCOCc1ccccc1
InChIInChI=1S/C20H30N6OS2/c1-3-21-19(28)25-23-17-11-10-16(18(17)24-26-20(29)22-4-2)12-13-27-14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H2,21,25,28)(H2,22,26,29)/b23-17+,24-18?
InChIKeyNFCJCOCXUMBWDA-AALPEOGESA-N
XLogP2.68
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.64
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(1S)-1-amino-2-phenylmethoxyethyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 59039208
2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene
CID 162740900
copper N'-ethyl-N-[(E)-[(2E)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate
CID 162741276
1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 162741311
benzyl (7Z,8E)-3-ethyl-7,8-bis(ethylcarbamothioylhydrazinylidene)-6-propylnonanoate
CID 162741343
copper N'-ethyl-N-[(E)-[(2E,3R)-2-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]carbamimidothioate
CID 167361209
1-ethyl-3-[(E)-[(2E,3R)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 169649628
1-[(3E,4E)-3,4-bis(ethylcarbamothioylhydrazinylidene)-2-(2-methoxyethyl)cyclopentyl]-1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 169649643
1-ethyl-3-[(E)-[(2Z)-2-(ethylcarbamothioylhydrazinylidene)-1-(6-phenylpyran-3-yl)ethylidene]amino]thiourea
CID 176525051
3-(1-amino-2-phenylmethoxyethyl)-4-methyl-1H-1,2,4-triazole-5-thione
CID 23563374
1-ethyl-3-[[(2E,5R)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea
CID 167361210

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea (CID 162741277) is 1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea is CCNC(=S)NN=C1/C(=N/NC(=S)NCC)CCC1CCOCc1ccccc1.
What is the InChIKey of 1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea?
The InChIKey is NFCJCOCXUMBWDA-AALPEOGESA-N. The full InChI is InChI=1S/C20H30N6OS2/c1-3-21-19(28)25-23-17-11-10-16(18(17)24-26-20(29)22-4-2)12-13-27-14-15-8-6-5-7-9-15/h5-9,16H,3-4,10-14H2,1-2H3,(H2,21,25,28)(H2,22,26,29)/b23-17+,24-18?.
What are the key properties of 1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea?
1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea has a molecular weight of 434.64 g/mol, XLogP of 2.68, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[(2E)-2-(ethylcarbamothioylhydrazinylidene)-5-(2-phenylmethoxyethyl)cyclopentylidene]amino]thiourea is sourced from PubChem (CID 162741277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).