1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea

C28H35ClN6OS — CID 133254696

IUPAC1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
SMILESCC1CCCN(c2cc(N3CCCC(C)C3)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1
InChIInChI=1S/C28H35ClN6OS/c1-19-5-3-13-34(17-19)25-15-26(35-14-4-6-20(2)18-35)32-27(31-25)33-28(37)30-16-23-11-12-24(36-23)21-7-9-22(29)10-8-21/h7-12,15,19-20H,3-6,13-14,16-18H2,1-2H3,(H2,30,31,32,33,37)
InChIKeyQZVPOEFNMGAAGD-UHFFFAOYSA-N
MW539.15 g/mol
LogP6.35
Rot. Bonds6

About 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea

1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea (PubChem CID 133254696) has the molecular formula C28H35ClN6OS and a molecular weight of 539.15 g/mol. Its IUPAC name is 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
PubChem CID133254696
Molecular FormulaC28H35ClN6OS
Molecular Weight539.15 g/mol
Exact Mass538.23
IUPAC Name1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
SMILESCC1CCCN(c2cc(N3CCCC(C)C3)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1
InChIInChI=1S/C28H35ClN6OS/c1-19-5-3-13-34(17-19)25-15-26(35-14-4-6-20(2)18-35)32-27(31-25)33-28(37)30-16-23-11-12-24(36-23)21-7-9-22(29)10-8-21/h7-12,15,19-20H,3-6,13-14,16-18H2,1-2H3,(H2,30,31,32,33,37)
InChIKeyQZVPOEFNMGAAGD-UHFFFAOYSA-N
XLogP6.35
TPSA69.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.15
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[[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-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100779964
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 133260436
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
CID 100780026
1-[4-chloro-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779740
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779416
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100779813
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-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 133254671
1-[4,6-bis[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 100781569

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea (CID 133254696) is 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea is CC1CCCN(c2cc(N3CCCC(C)C3)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1.
What is the InChIKey of 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea?
The InChIKey is QZVPOEFNMGAAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6OS/c1-19-5-3-13-34(17-19)25-15-26(35-14-4-6-20(2)18-35)32-27(31-25)33-28(37)30-16-23-11-12-24(36-23)21-7-9-22(29)10-8-21/h7-12,15,19-20H,3-6,13-14,16-18H2,1-2H3,(H2,30,31,32,33,37).
What are the key properties of 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea?
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea has a molecular weight of 539.15 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea is sourced from PubChem (CID 133254696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).