1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

C26H34N4OS — CID 100717482

IUPAC1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1N1CCCC1=O
InChIInChI=1S/C26H34N4OS/c1-18-6-4-14-29(17-18)23-12-9-21(10-13-23)20(3)27-26(32)28-22-11-8-19(2)24(16-22)30-15-5-7-25(30)31/h8-13,16,18,20H,4-7,14-15,17H2,1-3H3,(H2,27,28,32)/t18-,20-/m1/s1
InChIKeyIJJDGTISOXNOAP-UYAOXDASSA-N
MW450.65 g/mol
LogP5.41
Rot. Bonds5

About 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (PubChem CID 100717482) has the molecular formula C26H34N4OS and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
PubChem CID100717482
Molecular FormulaC26H34N4OS
Molecular Weight450.65 g/mol
Exact Mass450.25
IUPAC Name1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
SMILESCc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1N1CCCC1=O
InChIInChI=1S/C26H34N4OS/c1-18-6-4-14-29(17-18)23-12-9-21(10-13-23)20(3)27-26(32)28-22-11-8-19(2)24(16-22)30-15-5-7-25(30)31/h8-13,16,18,20H,4-7,14-15,17H2,1-3H3,(H2,27,28,32)/t18-,20-/m1/s1
InChIKeyIJJDGTISOXNOAP-UYAOXDASSA-N
XLogP5.41
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.65
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100713116
1-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100717504
1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125049107
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716721
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716782
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350
1-[4-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1S)-1-(4-piperidin-1-ylphenyl)ethyl]thiourea
CID 100715728
1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048200
1-(2,5-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047824
1-(4-bromo-3-chlorophenyl)-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155060
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048165
1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047887

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The IUPAC name of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (CID 100717482) is 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.
What is the SMILES notation for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The canonical SMILES for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is Cc1ccc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)cc1N1CCCC1=O.
What is the InChIKey of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
The InChIKey is IJJDGTISOXNOAP-UYAOXDASSA-N. The full InChI is InChI=1S/C26H34N4OS/c1-18-6-4-14-29(17-18)23-12-9-21(10-13-23)20(3)27-26(32)28-22-11-8-19(2)24(16-22)30-15-5-7-25(30)31/h8-13,16,18,20H,4-7,14-15,17H2,1-3H3,(H2,27,28,32)/t18-,20-/m1/s1.
What are the key properties of 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea has a molecular weight of 450.65 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is sourced from PubChem (CID 100717482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).