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

C18H23N3OS — CID 7073857

IUPAC1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
SMILESCc1ccc(NC(=S)N/N=C2/C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C18H23N3OS/c1-11-5-7-12(8-6-11)19-16(23)21-20-14-13-9-10-18(4,15(14)22)17(13,2)3/h5-8,13H,9-10H2,1-4H3,(H2,19,21,23)/b20-14+/t13-,18+/m0/s1
InChIKeyMRIMEGOJEOGCCJ-XDCLCNCISA-N
MW329.47 g/mol
LogP3.66
Rot. Bonds2

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

1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea (PubChem CID 7073857) has the molecular formula C18H23N3OS and a molecular weight of 329.47 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
PubChem CID7073857
Molecular FormulaC18H23N3OS
Molecular Weight329.47 g/mol
Exact Mass329.16
IUPAC Name1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea
SMILESCc1ccc(NC(=S)N/N=C2/C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1
InChIInChI=1S/C18H23N3OS/c1-11-5-7-12(8-6-11)19-16(23)21-20-14-13-9-10-18(4,15(14)22)17(13,2)3/h5-8,13H,9-10H2,1-4H3,(H2,19,21,23)/b20-14+/t13-,18+/m0/s1
InChIKeyMRIMEGOJEOGCCJ-XDCLCNCISA-N
XLogP3.66
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
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

1-phenyl-3-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 3698134
(1S,3Z,4R)-1,7,7-trimethyl-3-[(4-methylphenyl)hydrazinylidene]bicyclo[2.2.1]heptan-2-one
CID 7064999
1,1-dimethyl-3-[(E)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)amino]thiourea
CID 6037975
(3E)-1,7,7-trimethyl-3-(methylhydrazinylidene)bicyclo[2.2.1]heptan-2-one
CID 102377379
1-(4-methylphenyl)-3-(propan-2-ylideneamino)thiourea
CID 904468
1,7,7-trimethyl-3-phenyliminobicyclo[2.2.1]heptan-2-one
CID 611586
N-(4-methylphenyl)-2-[(1R,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetamide
CID 124527951
N-[4-[[(E)-[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]amino]phenyl]acetamide
CID 23310044
N-[4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methylamino]phenyl]acetamide
CID 163054942
(1S,3Z,4S)-1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CID 98044495
1-hydroxy-3-(4-methylphenyl)thiourea
CID 87306500
(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 102191438

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea (CID 7073857) is 1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea is Cc1ccc(NC(=S)N/N=C2/C(=O)[C@@]3(C)CC[C@@H]2C3(C)C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
The InChIKey is MRIMEGOJEOGCCJ-XDCLCNCISA-N. The full InChI is InChI=1S/C18H23N3OS/c1-11-5-7-12(8-6-11)19-16(23)21-20-14-13-9-10-18(4,15(14)22)17(13,2)3/h5-8,13H,9-10H2,1-4H3,(H2,19,21,23)/b20-14+/t13-,18+/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea?
1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea has a molecular weight of 329.47 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(E)-[(1R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]amino]thiourea is sourced from PubChem (CID 7073857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).