1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea

C23H27N5OS — CID 133254671

IUPAC1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
SMILESCc1cc(N2CCCC(C)C2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1
InChIInChI=1S/C23H27N5OS/c1-16-7-6-12-28(15-16)21-13-17(2)25-22(26-21)27-23(30)24-14-19-10-11-20(29-19)18-8-4-3-5-9-18/h3-5,8-11,13,16H,6-7,12,14-15H2,1-2H3,(H2,24,25,26,27,30)
InChIKeyWOZZVIGYCCOPDT-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.77
Rot. Bonds5

About 1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea

1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (PubChem CID 133254671) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
PubChem CID133254671
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
SMILESCc1cc(N2CCCC(C)C2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1
InChIInChI=1S/C23H27N5OS/c1-16-7-6-12-28(15-16)21-13-17(2)25-22(26-21)27-23(30)24-14-19-10-11-20(29-19)18-8-4-3-5-9-18/h3-5,8-11,13,16H,6-7,12,14-15H2,1-2H3,(H2,24,25,26,27,30)
InChIKeyWOZZVIGYCCOPDT-UHFFFAOYSA-N
XLogP4.77
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.77
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-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779416
1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779740
1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 125046324
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779455
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779520
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100779191
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
CID 133254696
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779383
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254700
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254621
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254681
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133260436

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea (CID 133254671) is 1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is Cc1cc(N2CCCC(C)C2)nc(NC(=S)NCc2ccc(-c3ccccc3)o2)n1.
What is the InChIKey of 1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
The InChIKey is WOZZVIGYCCOPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-16-7-6-12-28(15-16)21-13-17(2)25-22(26-21)27-23(30)24-14-19-10-11-20(29-19)18-8-4-3-5-9-18/h3-5,8-11,13,16H,6-7,12,14-15H2,1-2H3,(H2,24,25,26,27,30).
What are the key properties of 1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea?
1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea has a molecular weight of 421.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 133254671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).