1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea

C15H20F3N5S — CID 100790591

IUPAC1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea
SMILESFC(F)(F)c1cc(N2CCCCCC2)nc(NC(=S)NC2CC2)n1
InChIInChI=1S/C15H20F3N5S/c16-15(17,18)11-9-12(23-7-3-1-2-4-8-23)21-13(20-11)22-14(24)19-10-5-6-10/h9-10H,1-8H2,(H2,19,20,21,22,24)
InChIKeyXWOAGCRGOVDVJY-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.32
Rot. Bonds3

About 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea

1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea (PubChem CID 100790591) has the molecular formula C15H20F3N5S and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea
PubChem CID100790591
Molecular FormulaC15H20F3N5S
Molecular Weight359.42 g/mol
Exact Mass359.14
IUPAC Name1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea
SMILESFC(F)(F)c1cc(N2CCCCCC2)nc(NC(=S)NC2CC2)n1
InChIInChI=1S/C15H20F3N5S/c16-15(17,18)11-9-12(23-7-3-1-2-4-8-23)21-13(20-11)22-14(24)19-10-5-6-10/h9-10H,1-8H2,(H2,19,20,21,22,24)
InChIKeyXWOAGCRGOVDVJY-UHFFFAOYSA-N
XLogP3.32
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.32
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-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392
1-cyclohexyl-3-[4-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791107
1-cyclopentyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790829
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-cyclopentyl-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790839
1-cyclopropyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100790588
1-cyclohexyl-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791120
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148
1-[4-(azepan-1-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 133179006
1-cyclopropyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790400

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea (CID 100790591) is 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea is FC(F)(F)c1cc(N2CCCCCC2)nc(NC(=S)NC2CC2)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea?
The InChIKey is XWOAGCRGOVDVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N5S/c16-15(17,18)11-9-12(23-7-3-1-2-4-8-23)21-13(20-11)22-14(24)19-10-5-6-10/h9-10H,1-8H2,(H2,19,20,21,22,24).
What are the key properties of 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea?
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea has a molecular weight of 359.42 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea is sourced from PubChem (CID 100790591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).