1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea

C13H21N3OS — CID 6037975

IUPAC1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
SMILESCN(C)C(=S)N/N=C1/C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C13H21N3OS/c1-12(2)8-6-7-13(12,3)10(17)9(8)14-15-11(18)16(4)5/h8H,6-7H2,1-5H3,(H,15,18)/b14-9+
InChIKeyZJWYZMXPINIIGH-NTEUORMPSA-N
MW267.40 g/mol
LogP1.80
Rot. Bonds1

About 1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea

1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea (PubChem CID 6037975) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
PubChem CID6037975
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
SMILESCN(C)C(=S)N/N=C1/C(=O)C2(C)CCC1C2(C)C
InChIInChI=1S/C13H21N3OS/c1-12(2)8-6-7-13(12,3)10(17)9(8)14-15-11(18)16(4)5/h8H,6-7H2,1-5H3,(H,15,18)/b14-9+
InChIKeyZJWYZMXPINIIGH-NTEUORMPSA-N
XLogP1.80
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3E)-1,7,7-trimethyl-3-(methylhydrazinylidene)bicyclo[2.2.1]heptan-2-one
CID 102377379
1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 3698134
1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
CID 7073857
(1R,3E,4S)-3-hydroxyimino-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 7271809
(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
CID 7064999
1,7,7-trimethyl-3-[methyl(phenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
CID 3769781
(1R,4S)-1,7,7-trimethyl-3-(2-methylpropylimino)bicyclo[2.2.1]heptan-2-one
CID 10262951
(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 102191438
1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one
CID 611586
ethyl 4-[(2Z)-2-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]hydrazinyl]benzoate
CID 23309396
(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)methyl N-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)amino]carbamodithioate
CID 3573959
1,8,8-trimethylbicyclo[3.2.1]octane-2,3,4-trione
CID 13087895

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
The IUPAC name of 1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea (CID 6037975) is 1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea.
What is the SMILES notation for 1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
The canonical SMILES for 1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea is CN(C)C(=S)N/N=C1/C(=O)C2(C)CCC1C2(C)C.
What is the InChIKey of 1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
The InChIKey is ZJWYZMXPINIIGH-NTEUORMPSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-12(2)8-6-7-13(12,3)10(17)9(8)14-15-11(18)16(4)5/h8H,6-7H2,1-5H3,(H,15,18)/b14-9+.
What are the key properties of 1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea?
1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea has a molecular weight of 267.40 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea is sourced from PubChem (CID 6037975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).