1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

C18H26F3N5S — CID 100790839

IUPAC1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC3CCCC3)n2)C1
InChIInChI=1S/C18H26F3N5S/c1-11-7-12(2)10-26(9-11)15-8-14(18(19,20)21)23-16(24-15)25-17(27)22-13-5-3-4-6-13/h8,11-13H,3-7,9-10H2,1-2H3,(H2,22,23,24,25,27)/t11-,12-/m0/s1
InChIKeyIHJOOOKWCNUTBQ-RYUDHWBXSA-N
MW401.50 g/mol
LogP4.21
Rot. Bonds3

About 1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100790839) has the molecular formula C18H26F3N5S and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100790839
Molecular FormulaC18H26F3N5S
Molecular Weight401.50 g/mol
Exact Mass401.19
IUPAC Name1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESC[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC3CCCC3)n2)C1
InChIInChI=1S/C18H26F3N5S/c1-11-7-12(2)10-26(9-11)15-8-14(18(19,20)21)23-16(24-15)25-17(27)22-13-5-3-4-6-13/h8,11-13H,3-7,9-10H2,1-2H3,(H2,22,23,24,25,27)/t11-,12-/m0/s1
InChIKeyIHJOOOKWCNUTBQ-RYUDHWBXSA-N
XLogP4.21
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.21
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-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790829
1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791107
1-tert-butyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133254323
1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133180086
1-cyclohexyl-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791103
1-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791389
1-[4-chloro-6-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791388
1-cyclohexyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100790971
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790591
1-cyclopentyl-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100790755
1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133254321
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790656

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100790839) is 1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is C[C@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NC3CCCC3)n2)C1.
What is the InChIKey of 1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is IHJOOOKWCNUTBQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H26F3N5S/c1-11-7-12(2)10-26(9-11)15-8-14(18(19,20)21)23-16(24-15)25-17(27)22-13-5-3-4-6-13/h8,11-13H,3-7,9-10H2,1-2H3,(H2,22,23,24,25,27)/t11-,12-/m0/s1.
What are the key properties of 1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 401.50 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100790839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).