(4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C32H36N4OS — CID 100600004

IUPAC(4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C)c(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)c2C)c(C)c1
InChIInChI=1S/C32H36N4OS/c1-19(2)37-26-13-11-25(12-14-26)36-31(29(34-32(36)38)28-10-8-9-15-33-28)27-18-23(6)35(24(27)7)30-21(4)16-20(3)17-22(30)5/h8-19,29,31H,1-7H3,(H,34,38)/t29-,31-/m1/s1
InChIKeyGRWYIAJWORPCSD-BVRKHOPBSA-N
MW524.73 g/mol
LogP7.38
Rot. Bonds6

About (4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100600004) has the molecular formula C32H36N4OS and a molecular weight of 524.73 g/mol. Its IUPAC name is (4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

Compound Name(4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
PubChem CID100600004
Molecular FormulaC32H36N4OS
Molecular Weight524.73 g/mol
Exact Mass524.26
IUPAC Name(4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
SMILESCc1cc(C)c(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)c2C)c(C)c1
InChIInChI=1S/C32H36N4OS/c1-19(2)37-26-13-11-25(12-14-26)36-31(29(34-32(36)38)28-10-8-9-15-33-28)27-18-23(6)35(24(27)7)30-21(4)16-20(3)17-22(30)5/h8-19,29,31H,1-7H3,(H,34,38)/t29-,31-/m1/s1
InChIKeyGRWYIAJWORPCSD-BVRKHOPBSA-N
XLogP7.38
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-5-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599909
(4R,5S)-5-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598648
5-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244036
(4R,5S)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599846
(4S,5S)-5-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599830
5-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243995
(4S,5R)-5-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599011
5-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244035
5-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133244010
(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100598962
(4S,5S)-5-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 100599060
5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
CID 133243967

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The IUPAC name of (4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100600004) is (4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.
What is the SMILES notation for (4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The canonical SMILES for (4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(C)c(-n2c(C)cc([C@@H]3[C@@H](c4ccccn4)NC(=S)N3c3ccc(OC(C)C)cc3)c2C)c(C)c1.
What is the InChIKey of (4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
The InChIKey is GRWYIAJWORPCSD-BVRKHOPBSA-N. The full InChI is InChI=1S/C32H36N4OS/c1-19(2)37-26-13-11-25(12-14-26)36-31(29(34-32(36)38)28-10-8-9-15-33-28)27-18-23(6)35(24(27)7)30-21(4)16-20(3)17-22(30)5/h8-19,29,31H,1-7H3,(H,34,38)/t29-,31-/m1/s1.
What are the key properties of (4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?
(4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 524.73 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100600004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).