1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

C28H33N3S2 — CID 100716836

IUPAC1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESC[C@@H]1CCCN(c2ccc([C@@H](C)NC(=S)Nc3ccc(CSc4ccccc4)cc3)cc2)C1
InChIInChI=1S/C28H33N3S2/c1-21-7-6-18-31(19-21)26-16-12-24(13-17-26)22(2)29-28(32)30-25-14-10-23(11-15-25)20-33-27-8-4-3-5-9-27/h3-5,8-17,21-22H,6-7,18-20H2,1-2H3,(H2,29,30,32)/t21-,22-/m1/s1
InChIKeySOYADIMBGAWTGA-FGZHOGPDSA-N
MW475.73 g/mol
LogP7.26
Rot. Bonds7

About 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea

1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (PubChem CID 100716836) has the molecular formula C28H33N3S2 and a molecular weight of 475.73 g/mol. Its IUPAC name is 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
PubChem CID100716836
Molecular FormulaC28H33N3S2
Molecular Weight475.73 g/mol
Exact Mass475.21
IUPAC Name1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
SMILESC[C@@H]1CCCN(c2ccc([C@@H](C)NC(=S)Nc3ccc(CSc4ccccc4)cc3)cc2)C1
InChIInChI=1S/C28H33N3S2/c1-21-7-6-18-31(19-21)26-16-12-24(13-17-26)22(2)29-28(32)30-25-14-10-23(11-15-25)20-33-27-8-4-3-5-9-27/h3-5,8-17,21-22H,6-7,18-20H2,1-2H3,(H2,29,30,32)/t21-,22-/m1/s1
InChIKeySOYADIMBGAWTGA-FGZHOGPDSA-N
XLogP7.26
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.73
LogP ≤ 57.26
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-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350
1-[4-(cyanomethyl)phenyl]-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155047
1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048200
1-(3,4-dimethylphenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125049107
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100646112
1-(3-chloro-4-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716721
1-(3-bromophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125047887
1-(4-ethylphenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725293
1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 100716782
1-phenyl-3-[1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 133216188
1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
CID 125048165
1-(4-bromo-3-chlorophenyl)-3-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 133155060

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The IUPAC name of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea (CID 100716836) is 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is C[C@@H]1CCCN(c2ccc([C@@H](C)NC(=S)Nc3ccc(CSc4ccccc4)cc3)cc2)C1.
What is the InChIKey of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
The InChIKey is SOYADIMBGAWTGA-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H33N3S2/c1-21-7-6-18-31(19-21)26-16-12-24(13-17-26)22(2)29-28(32)30-25-14-10-23(11-15-25)20-33-27-8-4-3-5-9-27/h3-5,8-17,21-22H,6-7,18-20H2,1-2H3,(H2,29,30,32)/t21-,22-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea?
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea has a molecular weight of 475.73 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea is sourced from PubChem (CID 100716836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).