methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate

C17H32N8O2S2 — CID 134533584

IUPACmethyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate
SMILESCS/C(=N\CCN1CCOCC1)N/N=C/C=N/NC(=S)NCCN1CCOCC1
InChIInChI=1S/C17H32N8O2S2/c1-29-17(19-5-7-25-10-14-27-15-11-25)23-21-3-2-20-22-16(28)18-4-6-24-8-12-26-13-9-24/h2-3H,4-15H2,1H3,(H,19,23)(H2,18,22,28)/b20-2+,21-3+
InChIKeyLAUNHEUSHIAXDK-DKSNCLFUSA-N
MW444.63 g/mol
LogP-0.60
Rot. Bonds9

About methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate

methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate (PubChem CID 134533584) has the molecular formula C17H32N8O2S2 and a molecular weight of 444.63 g/mol. Its IUPAC name is methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate
PubChem CID134533584
Molecular FormulaC17H32N8O2S2
Molecular Weight444.63 g/mol
Exact Mass444.21
IUPAC Namemethyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate
SMILESCS/C(=N\CCN1CCOCC1)N/N=C/C=N/NC(=S)NCCN1CCOCC1
InChIInChI=1S/C17H32N8O2S2/c1-29-17(19-5-7-25-10-14-27-15-11-25)23-21-3-2-20-22-16(28)18-4-6-24-8-12-26-13-9-24/h2-3H,4-15H2,1H3,(H,19,23)(H2,18,22,28)/b20-2+,21-3+
InChIKeyLAUNHEUSHIAXDK-DKSNCLFUSA-N
XLogP-0.60
TPSA98.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate with MolForge

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Related Compounds

1-(2-morpholin-4-ylethyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 2974218
1-[(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2364737
1-[(E)-(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6902586
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
1-(2-morpholin-4-ylethyl)-3-[3-(2-nitrophenyl)prop-2-enylideneamino]thiourea
CID 4563135
1-[(2-iodophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2402954
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135433240
1-tert-butyl-3-(2-morpholin-4-ylethyl)thiourea
CID 43384725
1,2-bis(2-morpholin-4-ylethyl)guanidine
CID 141003386
1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508506
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 136786856
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135731420

Frequently Asked Questions

What is the IUPAC name of methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate?
The IUPAC name of methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate (CID 134533584) is methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate.
What is the SMILES notation for methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate?
The canonical SMILES for methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate is CS/C(=N\CCN1CCOCC1)N/N=C/C=N/NC(=S)NCCN1CCOCC1.
What is the InChIKey of methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate?
The InChIKey is LAUNHEUSHIAXDK-DKSNCLFUSA-N. The full InChI is InChI=1S/C17H32N8O2S2/c1-29-17(19-5-7-25-10-14-27-15-11-25)23-21-3-2-20-22-16(28)18-4-6-24-8-12-26-13-9-24/h2-3H,4-15H2,1H3,(H,19,23)(H2,18,22,28)/b20-2+,21-3+.
What are the key properties of methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate?
methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate has a molecular weight of 444.63 g/mol, XLogP of -0.60, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(2-morpholin-4-ylethyl)-N-[(E)-[(2E)-2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylidene]amino]carbamimidothioate is sourced from PubChem (CID 134533584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).