1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea

C15H16N4O2S — CID 11859543

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(/C=N\NC(=S)N[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C15H16N4O2S/c20-19(21)13-5-2-10(3-6-13)9-16-18-15(22)17-14-8-11-1-4-12(14)7-11/h1-6,9,11-12,14H,7-8H2,(H2,17,18,22)/b16-9-/t11-,12+,14-/m1/s1
InChIKeyNGSNIKMIAFFSKP-FZGCBBEYSA-N
MW316.39 g/mol
LogP2.36
Rot. Bonds4

About 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea

1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea (PubChem CID 11859543) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
PubChem CID11859543
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
SMILESO=[N+]([O-])c1ccc(/C=N\NC(=S)N[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1
InChIInChI=1S/C15H16N4O2S/c20-19(21)13-5-2-10(3-6-13)9-16-18-15(22)17-14-8-11-1-4-12(14)7-11/h1-6,9,11-12,14H,7-8H2,(H2,17,18,22)/b16-9-/t11-,12+,14-/m1/s1
InChIKeyNGSNIKMIAFFSKP-FZGCBBEYSA-N
XLogP2.36
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
CID 85068553
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 2823961
1-(1-adamantyl)-3-[(4-nitrophenyl)methylideneamino]thiourea
CID 4642225
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 98083182
methyl 4-[(Z)-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate
CID 18389087
methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate
CID 98104491
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135733461
(3S,6R)-N-[(Z)-(4-nitrophenyl)methylideneamino]tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 6990543
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 9122037
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
CID 2803212

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea (CID 11859543) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea is O=[N+]([O-])c1ccc(/C=N\NC(=S)N[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
The InChIKey is NGSNIKMIAFFSKP-FZGCBBEYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c20-19(21)13-5-2-10(3-6-13)9-16-18-15(22)17-14-8-11-1-4-12(14)7-11/h1-6,9,11-12,14H,7-8H2,(H2,17,18,22)/b16-9-/t11-,12+,14-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea has a molecular weight of 316.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 11859543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).