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

C12H12F6N2OS — CID 127087910

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
SMILESOCCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F6N2OS/c13-11(14,15)7-4-8(12(16,17)18)6-9(5-7)20-10(22)19-2-1-3-21/h4-6,21H,1-3H2,(H2,19,20,22)
InChIKeyZGQFOTAAVADGBW-UHFFFAOYSA-N
MW346.30 g/mol
LogP3.39
Rot. Bonds4

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

1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea (PubChem CID 127087910) has the molecular formula C12H12F6N2OS and a molecular weight of 346.30 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
PubChem CID127087910
Molecular FormulaC12H12F6N2OS
Molecular Weight346.30 g/mol
Exact Mass346.06
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
SMILESOCCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F6N2OS/c13-11(14,15)7-4-8(12(16,17)18)6-9(5-7)20-10(22)19-2-1-3-21/h4-6,21H,1-3H2,(H2,19,20,22)
InChIKeyZGQFOTAAVADGBW-UHFFFAOYSA-N
XLogP3.39
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.30
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 56590537
1-[3,5-bis(trifluoromethyl)phenyl]-3-(7,7-dimethyl-6-oxooctyl)thiourea
CID 166152877
1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea
CID 2171398
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
1-[3,5-bis(1,1-difluoroethyl)phenyl]-3-(6-oxohexyl)thiourea
CID 170054217
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
N-[3,5-bis(trifluoromethyl)phenyl]-2-(butylamino)-2-sulfanylideneacetamide
CID 17385638
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea
CID 127097937
1-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17272370
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
CID 102145754

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea (CID 127087910) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea is OCCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea?
The InChIKey is ZGQFOTAAVADGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2OS/c13-11(14,15)7-4-8(12(16,17)18)6-9(5-7)20-10(22)19-2-1-3-21/h4-6,21H,1-3H2,(H2,19,20,22).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea has a molecular weight of 346.30 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea is sourced from PubChem (CID 127087910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).