N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide

C15H20N4O2S — CID 5371093

IUPACN-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESC/C(=N/NC(=S)N1CCC2(CC1)OCCO2)c1ccccn1
InChIInChI=1S/C15H20N4O2S/c1-12(13-4-2-3-7-16-13)17-18-14(22)19-8-5-15(6-9-19)20-10-11-21-15/h2-4,7H,5-6,8-11H2,1H3,(H,18,22)/b17-12-
InChIKeyPSIWTORJDPUVKU-ATVHPVEESA-N
MW320.42 g/mol
LogP1.52
Rot. Bonds2

About N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide

N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (PubChem CID 5371093) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
PubChem CID5371093
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC NameN-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESC/C(=N/NC(=S)N1CCC2(CC1)OCCO2)c1ccccn1
InChIInChI=1S/C15H20N4O2S/c1-12(13-4-2-3-7-16-13)17-18-14(22)19-8-5-15(6-9-19)20-10-11-21-15/h2-4,7H,5-6,8-11H2,1H3,(H,18,22)/b17-12-
InChIKeyPSIWTORJDPUVKU-ATVHPVEESA-N
XLogP1.52
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

gallium N-(1-pyridin-2-ylethylideneamino)azepane-1-carbothioamide
CID 50910578
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
N-[(Z)-1-pyridin-2-ylethylideneamino]azocane-1-carbothioamide
CID 6810515
CID 50935686
CID 50935686
2-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]piperidine-1-carbothioamide
CID 90674793
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
N-[(E)-1-quinoxalin-2-ylethylideneamino]morpholine-4-carbothioamide
CID 43835790
bromocopper(1+);1,1-dimethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50919901
N-[(Z)-1-pyridazin-3-ylethylideneamino]azepane-1-carbothioamide
CID 6400886

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide (CID 5371093) is N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is C/C(=N/NC(=S)N1CCC2(CC1)OCCO2)c1ccccn1.
What is the InChIKey of N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The InChIKey is PSIWTORJDPUVKU-ATVHPVEESA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-12(13-4-2-3-7-16-13)17-18-14(22)19-8-5-15(6-9-19)20-10-11-21-15/h2-4,7H,5-6,8-11H2,1H3,(H,18,22)/b17-12-.
What are the key properties of N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide has a molecular weight of 320.42 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-pyridin-2-ylethylideneamino]-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 5371093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).