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

C18H26F3N5S — CID 100791107

IUPAC1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NC3CCCCC3)n2)CC1
InChIInChI=1S/C18H26F3N5S/c1-12-7-9-26(10-8-12)15-11-14(18(19,20)21)23-16(24-15)25-17(27)22-13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H2,22,23,24,25,27)
InChIKeyCTMLAURKOHKYDK-UHFFFAOYSA-N
MW401.50 g/mol
LogP4.35
Rot. Bonds3

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

1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100791107) has the molecular formula C18H26F3N5S and a molecular weight of 401.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID100791107
Molecular FormulaC18H26F3N5S
Molecular Weight401.50 g/mol
Exact Mass401.19
IUPAC Name1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILESCC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NC3CCCCC3)n2)CC1
InChIInChI=1S/C18H26F3N5S/c1-12-7-9-26(10-8-12)15-11-14(18(19,20)21)23-16(24-15)25-17(27)22-13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H2,22,23,24,25,27)
InChIKeyCTMLAURKOHKYDK-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
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-cyclohexyl-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791103
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790591
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790829
1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790839
1-cycloheptyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125046580
1-cyclohexyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045755
1-cyclopentyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790726
1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791120
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133180086
1-cycloheptyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100791244
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100791107) is 1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is CC1CCN(c2cc(C(F)(F)F)nc(NC(=S)NC3CCCCC3)n2)CC1.
What is the InChIKey of 1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
The InChIKey is CTMLAURKOHKYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5S/c1-12-7-9-26(10-8-12)15-11-14(18(19,20)21)23-16(24-15)25-17(27)22-13-5-3-2-4-6-13/h11-13H,2-10H2,1H3,(H2,22,23,24,25,27).
What are the key properties of 1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?
1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 401.50 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100791107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).