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

C16H24F3N5OS — CID 100777450

IUPAC1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1nc(N2CCCCCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H24F3N5OS/c1-25-10-6-7-20-15(26)23-14-21-12(16(17,18)19)11-13(22-14)24-8-4-2-3-5-9-24/h11H,2-10H2,1H3,(H2,20,21,22,23,26)
InChIKeyRNLUICAGLMCQOA-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.20
Rot. Bonds6

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

1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea (PubChem CID 100777450) has the molecular formula C16H24F3N5OS and a molecular weight of 391.46 g/mol. Its IUPAC name is 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
PubChem CID100777450
Molecular FormulaC16H24F3N5OS
Molecular Weight391.46 g/mol
Exact Mass391.17
IUPAC Name1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1nc(N2CCCCCC2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H24F3N5OS/c1-25-10-6-7-20-15(26)23-14-21-12(16(17,18)19)11-13(22-14)24-8-4-2-3-5-9-24/h11H,2-10H2,1H3,(H2,20,21,22,23,26)
InChIKeyRNLUICAGLMCQOA-UHFFFAOYSA-N
XLogP3.20
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-(3-methoxypropyl)-3-[4-morpholin-4-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100777427
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970
1-[3-(4-fluorophenyl)propyl]-3-[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100786137
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777257
1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776932
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-cyclopropylthiourea
CID 100790591
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-(3-methoxypropyl)thiourea
CID 100777462
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776761
1-cyclohexyl-3-[4-piperidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100791103
1-(3-methoxypropyl)-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100777262
1-(3-methoxypropyl)-3-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125049254
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 133254361

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea (CID 100777450) is 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1nc(N2CCCCCC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea?
The InChIKey is RNLUICAGLMCQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5OS/c1-25-10-6-7-20-15(26)23-14-21-12(16(17,18)19)11-13(22-14)24-8-4-2-3-5-9-24/h11H,2-10H2,1H3,(H2,20,21,22,23,26).
What are the key properties of 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea?
1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea has a molecular weight of 391.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 100777450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).