1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea

C19H25N5OS — CID 125045623

IUPAC1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccccc2)n1
InChIInChI=1S/C19H25N5OS/c1-14-7-6-10-24(13-14)16-11-17(25-2)22-18(21-16)23-19(26)20-12-15-8-4-3-5-9-15/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3,(H2,20,21,22,23,26)/t14-/m0/s1
InChIKeyBSZLELSFRVNXNS-AWEZNQCLSA-N
MW371.51 g/mol
LogP3.21
Rot. Bonds5

About 1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea

1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (PubChem CID 125045623) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
PubChem CID125045623
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccccc2)n1
InChIInChI=1S/C19H25N5OS/c1-14-7-6-10-24(13-14)16-11-17(25-2)22-18(21-16)23-19(26)20-12-15-8-4-3-5-9-15/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3,(H2,20,21,22,23,26)/t14-/m0/s1
InChIKeyBSZLELSFRVNXNS-AWEZNQCLSA-N
XLogP3.21
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.21
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-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 133197092
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047082
1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100780825
1-benzyl-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133197074
1-(furan-2-ylmethyl)-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254566
1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 125046324
1-benzyl-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133197065
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 133260821
1-(2-methoxyethyl)-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047841
1-[(4-methylphenyl)methyl]-3-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045947
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 133254361
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea
CID 100780879

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The IUPAC name of 1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (CID 125045623) is 1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is COc1cc(N2CCC[C@H](C)C2)nc(NC(=S)NCc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
The InChIKey is BSZLELSFRVNXNS-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-14-7-6-10-24(13-14)16-11-17(25-2)22-18(21-16)23-19(26)20-12-15-8-4-3-5-9-15/h3-5,8-9,11,14H,6-7,10,12-13H2,1-2H3,(H2,20,21,22,23,26)/t14-/m0/s1.
What are the key properties of 1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?
1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea has a molecular weight of 371.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 125045623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).