1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

C15H11F6N3S — CID 2731554

IUPAC1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NNc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H11F6N3S/c16-14(17,18)9-6-10(15(19,20)21)8-12(7-9)22-13(25)24-23-11-4-2-1-3-5-11/h1-8,23H,(H2,22,24,25)
InChIKeyCEBMPGAEJYCIAT-UHFFFAOYSA-N
MW379.33 g/mol
LogP5.04
Rot. Bonds3

About 1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea

1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (PubChem CID 2731554) has the molecular formula C15H11F6N3S and a molecular weight of 379.33 g/mol. Its IUPAC name is 1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
PubChem CID2731554
Molecular FormulaC15H11F6N3S
Molecular Weight379.33 g/mol
Exact Mass379.06
IUPAC Name1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cc(NC(=S)NNc2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C15H11F6N3S/c16-14(17,18)9-6-10(15(19,20)21)8-12(7-9)22-13(25)24-23-11-4-2-1-3-5-11/h1-8,23H,(H2,22,24,25)
InChIKeyCEBMPGAEJYCIAT-UHFFFAOYSA-N
XLogP5.04
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.33
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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-[3-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 115662379
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 116699288
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-anilino-3-(3-methylphenyl)thiourea
CID 8619974
phenyl N-[[3,5-bis(trifluoromethyl)phenyl]carbamothioyl]carbamate
CID 2820524
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 19649247
1-(4-methylanilino)-3-phenylthiourea
CID 3293751
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]thiourea
CID 101377090

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea (CID 2731554) is 1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cc(NC(=S)NNc2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
The InChIKey is CEBMPGAEJYCIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F6N3S/c16-14(17,18)9-6-10(15(19,20)21)8-12(7-9)22-13(25)24-23-11-4-2-1-3-5-11/h1-8,23H,(H2,22,24,25).
What are the key properties of 1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea?
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea has a molecular weight of 379.33 g/mol, XLogP of 5.04, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2731554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).