1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C19H22F3N5S — CID 100780962

IUPAC1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESC[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCc2ccccc2)n1
InChIInChI=1S/C19H22F3N5S/c1-13-7-5-6-10-27(13)16-11-15(19(20,21)22)24-17(25-16)26-18(28)23-12-14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12H2,1H3,(H2,23,24,25,26,28)/t13-/m0/s1
InChIKeyKYCJCESWKFZOMJ-ZDUSSCGKSA-N
MW409.48 g/mol
LogP4.36
Rot. Bonds4

About 1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100780962) has the molecular formula C19H22F3N5S and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100780962
Molecular FormulaC19H22F3N5S
Molecular Weight409.48 g/mol
Exact Mass409.15
IUPAC Name1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESC[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCc2ccccc2)n1
InChIInChI=1S/C19H22F3N5S/c1-13-7-5-6-10-27(13)16-11-15(19(20,21)22)24-17(25-16)26-18(28)23-12-14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12H2,1H3,(H2,23,24,25,26,28)/t13-/m0/s1
InChIKeyKYCJCESWKFZOMJ-ZDUSSCGKSA-N
XLogP4.36
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785720
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695
1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133180187
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100779240
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1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100788046
1-[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-propan-2-ylthiourea
CID 125048666
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778382
1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780971
1-[4-chloro-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 100783719
1-[4-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 133197163
1-benzyl-3-[4-(4-phenylpiperazin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780968

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100780962) is 1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(NC(=S)NCc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is KYCJCESWKFZOMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22F3N5S/c1-13-7-5-6-10-27(13)16-11-15(19(20,21)22)24-17(25-16)26-18(28)23-12-14-8-3-2-4-9-14/h2-4,8-9,11,13H,5-7,10,12H2,1H3,(H2,23,24,25,26,28)/t13-/m0/s1.
What are the key properties of 1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 409.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100780962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).