1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea

C18H23F6N3S — CID 2802218

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea
SMILESCC1CCCCN1CCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H23F6N3S/c1-12-5-2-3-7-27(12)8-4-6-25-16(28)26-15-10-13(17(19,20)21)9-14(11-15)18(22,23)24/h9-12H,2-8H2,1H3,(H2,25,26,28)
InChIKeyHUEIIWBYDFCOBA-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.28
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea (PubChem CID 2802218) has the molecular formula C18H23F6N3S and a molecular weight of 427.46 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea
PubChem CID2802218
Molecular FormulaC18H23F6N3S
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea
SMILESCC1CCCCN1CCCNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H23F6N3S/c1-12-5-2-3-7-27(12)8-4-6-25-16(28)26-15-10-13(17(19,20)21)9-14(11-15)18(22,23)24/h9-12H,2-8H2,1H3,(H2,25,26,28)
InChIKeyHUEIIWBYDFCOBA-UHFFFAOYSA-N
XLogP5.28
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
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

Ticarbodine
CID 3034015
N-(3-methylphenyl)-1-piperidinecarbothioamide
CID 723471
N-benzyl-N'-[3-(trifluoromethyl)phenyl]thiourea
CID 823179
5-Ethyl-1-(3-methylphenyl)-1,3,5-triazinane-2-thione
CID 751654
1-(2,4-Dimethylphenyl)-5-propyl-1,3,5-triazinane-2-thione
CID 751717
1-(3,3-Dimethylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4159827
1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2731112
1-(3,5-Bis(trifluoromethyl)phenyl)piperazine
CID 770558
1-[3,5-Bis(trifluoromethyl)phenyl]-2-thiourea
CID 2736183
N,N'-Bis(3,5-bis(trifluoromethyl)phenyl)thiourea
CID 2803772
1-[3-(Dimethylamino)propyl]-1-(phenylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4969491
N-[3-(trifluoromethyl)phenyl]-1-azepanecarbothioamide
CID 971460

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea (CID 2802218) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea is CC1CCCCN1CCCNC(=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-(2-methylpiperidin-1-yl)propyl]thiourea?
The InChIKey is HUEIIWBYDFCOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F6N3S/c1-12-5-2-3-7-27(12)8-4-6-25-16(28)26-15-10-13(17(19,20)21)9-14(11-15)18(22,23)24/h9-12H,2-8H2,1H3,(H2,25,26,28).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(2-methylpiperidin-1-yl)propyl]thiourea has a molecular weight of 427.46 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 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-(2-methylpiperidin-1-yl)propyl]thiourea is sourced from PubChem (CID 2802218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).