1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea

C23H31N3OS — CID 125048125

IUPAC1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1ccc(NC(=S)NCc2ccc(N3CCC[C@H](C)C3)cc2)cc1
InChIInChI=1S/C23H31N3OS/c1-17(2)27-22-12-8-20(9-13-22)25-23(28)24-15-19-6-10-21(11-7-19)26-14-4-5-18(3)16-26/h6-13,17-18H,4-5,14-16H2,1-3H3,(H2,24,25,28)/t18-/m0/s1
InChIKeyFZTPLAGCHVQJMY-SFHVURJKSA-N
MW397.59 g/mol
LogP5.20
Rot. Bonds6

About 1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea

1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea (PubChem CID 125048125) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
PubChem CID125048125
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea
SMILESCC(C)Oc1ccc(NC(=S)NCc2ccc(N3CCC[C@H](C)C3)cc2)cc1
InChIInChI=1S/C23H31N3OS/c1-17(2)27-22-12-8-20(9-13-22)25-23(28)24-15-19-6-10-21(11-7-19)26-14-4-5-18(3)16-26/h6-13,17-18H,4-5,14-16H2,1-3H3,(H2,24,25,28)/t18-/m0/s1
InChIKeyFZTPLAGCHVQJMY-SFHVURJKSA-N
XLogP5.20
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 55.20
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-propan-2-yloxyphenyl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100627186
1-(3-fluorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
CID 100723971
1-(4-cyclopentyloxyphenyl)-3-[(4-propan-2-yloxyphenyl)methyl]thiourea
CID 100636414
1-(2-chlorophenyl)-3-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]thiourea
CID 100723624
1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155047
1-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-3-phenylurea
CID 56923040
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350
(3R)-N-[(4-propan-2-yloxyphenyl)methyl]-1-pyridin-4-ylpiperidine-3-carboxamide
CID 92882182
1-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100724551
N-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133200328
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197324
1-[3-[methyl(methylsulfonyl)amino]phenyl]-3-[[4-(3-methylpiperidin-1-yl)phenyl]methyl]thiourea
CID 133216149

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The IUPAC name of 1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea (CID 125048125) is 1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea.
What is the SMILES notation for 1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The canonical SMILES for 1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea is CC(C)Oc1ccc(NC(=S)NCc2ccc(N3CCC[C@H](C)C3)cc2)cc1.
What is the InChIKey of 1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
The InChIKey is FZTPLAGCHVQJMY-SFHVURJKSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-17(2)27-22-12-8-20(9-13-22)25-23(28)24-15-19-6-10-21(11-7-19)26-14-4-5-18(3)16-26/h6-13,17-18H,4-5,14-16H2,1-3H3,(H2,24,25,28)/t18-/m0/s1.
What are the key properties of 1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea?
1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea has a molecular weight of 397.59 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3S)-3-methylpiperidin-1-yl]phenyl]methyl]-3-(4-propan-2-yloxyphenyl)thiourea is sourced from PubChem (CID 125048125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).