1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea

C11H21N7OS2 — CID 74371869

IUPAC1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
SMILESCNC(=S)NN=CC=NNC(=S)NCCN1CCOCC1
InChIInChI=1S/C11H21N7OS2/c1-12-10(20)16-14-2-3-15-17-11(21)13-4-5-18-6-8-19-9-7-18/h2-3H,4-9H2,1H3,(H2,12,16,20)(H2,13,17,21)
InChIKeyHXIQVNXGABGMGC-UHFFFAOYSA-N
MW331.47 g/mol
LogP-1.15
Rot. Bonds6

About 1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea

1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea (PubChem CID 74371869) has the molecular formula C11H21N7OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
PubChem CID74371869
Molecular FormulaC11H21N7OS2
Molecular Weight331.47 g/mol
Exact Mass331.12
IUPAC Name1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
SMILESCNC(=S)NN=CC=NNC(=S)NCCN1CCOCC1
InChIInChI=1S/C11H21N7OS2/c1-12-10(20)16-14-2-3-15-17-11(21)13-4-5-18-6-8-19-9-7-18/h2-3H,4-9H2,1H3,(H2,12,16,20)(H2,13,17,21)
InChIKeyHXIQVNXGABGMGC-UHFFFAOYSA-N
XLogP-1.15
TPSA85.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 5-1.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea (CID 74371869) is 1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea is CNC(=S)NN=CC=NNC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea?
The InChIKey is HXIQVNXGABGMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N7OS2/c1-12-10(20)16-14-2-3-15-17-11(21)13-4-5-18-6-8-19-9-7-18/h2-3H,4-9H2,1H3,(H2,12,16,20)(H2,13,17,21).
What are the key properties of 1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea?
1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea has a molecular weight of 331.47 g/mol, XLogP of -1.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)ethylideneamino]thiourea is sourced from PubChem (CID 74371869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).