1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea

C15H20F3N5O3S — CID 4001579

IUPAC1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCCCN1CCOCC1
InChIInChI=1S/C15H20F3N5O3S/c16-15(17,18)11-2-3-12(13(10-11)23(24)25)20-21-14(27)19-4-1-5-22-6-8-26-9-7-22/h2-3,10,20H,1,4-9H2,(H2,19,21,27)
InChIKeyWHCMGAYDZVIALT-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.13
Rot. Bonds7

About 1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea

1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (PubChem CID 4001579) has the molecular formula C15H20F3N5O3S and a molecular weight of 407.42 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
PubChem CID4001579
Molecular FormulaC15H20F3N5O3S
Molecular Weight407.42 g/mol
Exact Mass407.12
IUPAC Name1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCCCN1CCOCC1
InChIInChI=1S/C15H20F3N5O3S/c16-15(17,18)11-2-3-12(13(10-11)23(24)25)20-21-14(27)19-4-1-5-22-6-8-26-9-7-22/h2-3,10,20H,1,4-9H2,(H2,19,21,27)
InChIKeyWHCMGAYDZVIALT-UHFFFAOYSA-N
XLogP2.13
TPSA91.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-[2-Nitro-4-(Trifluoromethyl)phenyl]morpholin-4-Amine
CID 12318718
1-Methyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 3878293
1-[2-Nitro-4-(trifluoromethyl)anilino]-3-(oxolan-2-ylmethyl)thiourea
CID 3970183
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-Ethyl-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea
CID 7986309

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea (CID 4001579) is 1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is O=[N+]([O-])c1cc(C(F)(F)F)ccc1NNC(=S)NCCCN1CCOCC1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
The InChIKey is WHCMGAYDZVIALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5O3S/c16-15(17,18)11-2-3-12(13(10-11)23(24)25)20-21-14(27)19-4-1-5-22-6-8-26-9-7-22/h2-3,10,20H,1,4-9H2,(H2,19,21,27).
What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea?
1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea has a molecular weight of 407.42 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]thiourea is sourced from PubChem (CID 4001579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).