[4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea

C22H24ClN3O3S — CID 158909535

IUPAC[4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea
SMILESCc1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cc(NC(N)=S)ccc2Cl)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-13-2-4-14(5-3-13)6-9-20(28)19-11-16(27)12-26(19)21(29)17-10-15(25-22(24)30)7-8-18(17)23/h2-5,7-8,10,16,19,27H,6,9,11-12H2,1H3,(H3,24,25,30)/t16-,19+/m1/s1
InChIKeyUYIXQJRBQSDSCF-APWZRJJASA-N
MW445.97 g/mol
LogP3.08
Rot. Bonds6

About [4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea

[4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea (PubChem CID 158909535) has the molecular formula C22H24ClN3O3S and a molecular weight of 445.97 g/mol. Its IUPAC name is [4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea.

Molecular Properties

Compound Name[4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea
PubChem CID158909535
Molecular FormulaC22H24ClN3O3S
Molecular Weight445.97 g/mol
Exact Mass445.12
IUPAC Name[4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea
SMILESCc1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cc(NC(N)=S)ccc2Cl)cc1
InChIInChI=1S/C22H24ClN3O3S/c1-13-2-4-14(5-3-13)6-9-20(28)19-11-16(27)12-26(19)21(29)17-10-15(25-22(24)30)7-8-18(17)23/h2-5,7-8,10,16,19,27H,6,9,11-12H2,1H3,(H3,24,25,30)/t16-,19+/m1/s1
InChIKeyUYIXQJRBQSDSCF-APWZRJJASA-N
XLogP3.08
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(5-methylpyridine-3-carbonyl)pyrrolidin-2-yl]propan-1-one
CID 159076231
methyl 4-hydroxy-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-2-carboxylate
CID 115970997
4-[(2S,4R)-2-[3-(4-chlorophenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutanamide
CID 147474766
1-[(2S,4R)-1-(2-chloro-6-methylbenzoyl)-4-hydroxypyrrolidin-2-yl]-3-[4-(3-methylthiophen-2-yl)phenyl]propan-1-one
CID 157465214
1-[(2S,4R)-1-(1H-benzimidazole-4-carbonyl)-4-hydroxypyrrolidin-2-yl]-3-(4-chlorophenyl)propan-1-one
CID 159636661
ethyl (2S,4R)-1-[(3,4-dichlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 110191700
3-(4-chlorophenyl)-1-[(2S,4R)-4-hydroxy-1-(1H-indazole-5-carbonyl)pyrrolidin-2-yl]propan-1-one
CID 160753900
1-(5-acetamido-2-chlorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 120534505
1-(2-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 77136388
(4-chloro-3-methylphenyl)thiourea
CID 88635123
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea?
The IUPAC name of [4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea (CID 158909535) is [4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea.
What is the SMILES notation for [4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea?
The canonical SMILES for [4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea is Cc1ccc(CCC(=O)[C@@H]2C[C@@H](O)CN2C(=O)c2cc(NC(N)=S)ccc2Cl)cc1.
What is the InChIKey of [4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea?
The InChIKey is UYIXQJRBQSDSCF-APWZRJJASA-N. The full InChI is InChI=1S/C22H24ClN3O3S/c1-13-2-4-14(5-3-13)6-9-20(28)19-11-16(27)12-26(19)21(29)17-10-15(25-22(24)30)7-8-18(17)23/h2-5,7-8,10,16,19,27H,6,9,11-12H2,1H3,(H3,24,25,30)/t16-,19+/m1/s1.
What are the key properties of [4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea?
[4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea has a molecular weight of 445.97 g/mol, XLogP of 3.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[(2S,4R)-4-hydroxy-2-[3-(4-methylphenyl)propanoyl]pyrrolidine-1-carbonyl]phenyl]thiourea is sourced from PubChem (CID 158909535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).