1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea

C14H23N5OS — CID 100776160

IUPAC1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESCOc1cc(N2CCCC2)nc(NC(=S)NC(C)(C)C)n1
InChIInChI=1S/C14H23N5OS/c1-14(2,3)18-13(21)17-12-15-10(9-11(16-12)20-4)19-7-5-6-8-19/h9H,5-8H2,1-4H3,(H2,15,16,17,18,21)
InChIKeyXLGGYJPJFKPWHI-UHFFFAOYSA-N
MW309.44 g/mol
LogP2.17
Rot. Bonds3

About 1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea

1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100776160) has the molecular formula C14H23N5OS and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
PubChem CID100776160
Molecular FormulaC14H23N5OS
Molecular Weight309.44 g/mol
Exact Mass309.16
IUPAC Name1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
SMILESCOc1cc(N2CCCC2)nc(NC(=S)NC(C)(C)C)n1
InChIInChI=1S/C14H23N5OS/c1-14(2,3)18-13(21)17-12-15-10(9-11(16-12)20-4)19-7-5-6-8-19/h9H,5-8H2,1-4H3,(H2,15,16,17,18,21)
InChIKeyXLGGYJPJFKPWHI-UHFFFAOYSA-N
XLogP2.17
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-propan-2-ylthiourea
CID 100775059
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791165
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 100781041
1-tert-butyl-3-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100776557
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785407
1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783775
1-tert-butyl-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254306
1-tert-butyl-3-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100776350
1-tert-butyl-3-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133154597
1-tert-butyl-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133254321
1-[4,6-bis(azepan-1-yl)pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776970
1-tert-butyl-3-[4-chloro-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100776678

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea (CID 100776160) is 1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is COc1cc(N2CCCC2)nc(NC(=S)NC(C)(C)C)n1.
What is the InChIKey of 1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
The InChIKey is XLGGYJPJFKPWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS/c1-14(2,3)18-13(21)17-12-15-10(9-11(16-12)20-4)19-7-5-6-8-19/h9H,5-8H2,1-4H3,(H2,15,16,17,18,21).
What are the key properties of 1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea?
1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 309.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-methoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100776160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).