1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea

C15H17F3N4O2S — CID 4571643

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NC1CC2CCC1C2
InChIInChI=1S/C15H17F3N4O2S/c16-15(17,18)10-3-4-11(13(7-10)22(23)24)20-21-14(25)19-12-6-8-1-2-9(12)5-8/h3-4,7-9,12,20H,1-2,5-6H2,(H2,19,21,25)
InChIKeyUQTVPBJHFUMOKM-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.59
Rot. Bonds4

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 4571643) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID4571643
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NC1CC2CCC1C2
InChIInChI=1S/C15H17F3N4O2S/c16-15(17,18)10-3-4-11(13(7-10)22(23)24)20-21-14(25)19-12-6-8-1-2-9(12)5-8/h3-4,7-9,12,20H,1-2,5-6H2,(H2,19,21,25)
InChIKeyUQTVPBJHFUMOKM-UHFFFAOYSA-N
XLogP3.59
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-Methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 3878293
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-prop-2-enylthiourea
CID 4679056
1-Benzyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 3991477
1-(3-Methoxypropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 4014610
1-Butyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941408
1-Cyclohexyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941409
1-(2-Methylprop-2-enyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941411
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-propylthiourea
CID 7941417
1-Cyclopropyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941419
1-(3-Methylsulfanylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7941420
1-Ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7986309
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-propan-2-ylthiourea
CID 7991807

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 4571643) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is UQTVPBJHFUMOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2S/c16-15(17,18)10-3-4-11(13(7-10)22(23)24)20-21-14(25)19-12-6-8-1-2-9(12)5-8/h3-4,7-9,12,20H,1-2,5-6H2,(H2,19,21,25).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 374.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 4571643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).