1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea

C13H25N7OS2 — CID 162740752

IUPAC1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(C)/C(=N\NC(=S)NCC)C1CNCCO1
InChIInChI=1S/C13H25N7OS2/c1-4-15-12(22)19-17-9(3)11(10-8-14-6-7-21-10)18-20-13(23)16-5-2/h10,14H,4-8H2,1-3H3,(H2,15,19,22)(H2,16,20,23)/b17-9+,18-11+
InChIKeyPRPIRGUELYZACV-XURGJTJWSA-N
MW359.53 g/mol
LogP-0.33
Rot. Bonds6

About 1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea

1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea (PubChem CID 162740752) has the molecular formula C13H25N7OS2 and a molecular weight of 359.53 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea
PubChem CID162740752
Molecular FormulaC13H25N7OS2
Molecular Weight359.53 g/mol
Exact Mass359.16
IUPAC Name1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(C)/C(=N\NC(=S)NCC)C1CNCCO1
InChIInChI=1S/C13H25N7OS2/c1-4-15-12(22)19-17-9(3)11(10-8-14-6-7-21-10)18-20-13(23)16-5-2/h10,14H,4-8H2,1-3H3,(H2,15,19,22)(H2,16,20,23)/b17-9+,18-11+
InChIKeyPRPIRGUELYZACV-XURGJTJWSA-N
XLogP-0.33
TPSA94.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.53
LogP ≤ 5-0.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

ethane;1-morpholin-2-ylethanone
CID 143224838
2-prop-1-en-2-ylmorpholine;hydrochloride
CID 154577477
morpholine-2-carbothioylsulfanyl morpholine-2-carbodithioate
CID 14934764
N-octylmorpholine-2-carboxamide
CID 115567943
(2R)-N-(2-aminopropyl)morpholine-2-carboxamide;hydrochloride
CID 130680040
(2R)-morpholine-2-carboxamide
CID 51600069
2-hex-3-en-3-ylmorpholine
CID 68590552
N-[(2-ethylphenyl)methyl]morpholine-2-carboxamide
CID 64682849
ethane;morpholine-2-carboxylic acid
CID 170608685
ethyl morpholine-2-carboxylate;dihydrochloride
CID 127258967
N-[3-(ethylcarbamoylamino)phenyl]morpholine-2-carboxamide
CID 119755895
(2R)-2-(morpholine-2-carbonylamino)pentanoic acid
CID 103869931

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea (CID 162740752) is 1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea is CCNC(=S)N/N=C(C)/C(=N\NC(=S)NCC)C1CNCCO1.
What is the InChIKey of 1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea?
The InChIKey is PRPIRGUELYZACV-XURGJTJWSA-N. The full InChI is InChI=1S/C13H25N7OS2/c1-4-15-12(22)19-17-9(3)11(10-8-14-6-7-21-10)18-20-13(23)16-5-2/h10,14H,4-8H2,1-3H3,(H2,15,19,22)(H2,16,20,23)/b17-9+,18-11+.
What are the key properties of 1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea?
1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea has a molecular weight of 359.53 g/mol, XLogP of -0.33, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea is sourced from PubChem (CID 162740752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).