benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea

C47H60BrN7O4S3 — CID 159806483

IUPACbenzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea
SMILESCC.CC.CC.CC1CCC(C(=O)Nc2nc(-c3ccccc3)cs2)N1C(=O)OCc1ccccc1.NC(N)=S.Nc1nc(-c2ccccc2)cs1.O=C(CBr)c1ccccc1
InChIInChI=1S/C23H23N3O3S.C9H8N2S.C8H7BrO.3C2H6.CH4N2S/c1-16-12-13-20(26(16)23(28)29-14-17-8-4-2-5-9-17)21(27)25-22-24-19(15-30-22)18-10-6-3-7-11-18;10-9-11-8(6-12-9)7-4-2-1-3-5-7;9-6-8(10)7-4-2-1-3-5-7;3*1-2;2-1(3)4/h2-11,15-16,20H,12-14H2,1H3,(H,24,25,27);1-6H,(H2,10,11);1-5H,6H2;3*1-2H3;(H4,2,3,4)
InChIKeyNKLQLFQZCLNRLD-UHFFFAOYSA-N
MW963.15 g/mol
LogP11.86
Rot. Bonds8

About benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea

benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea (PubChem CID 159806483) has the molecular formula C47H60BrN7O4S3 and a molecular weight of 963.15 g/mol. Its IUPAC name is benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea.

Molecular Properties

Compound Namebenzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea
PubChem CID159806483
Molecular FormulaC47H60BrN7O4S3
Molecular Weight963.15 g/mol
Exact Mass961.31
IUPAC Namebenzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea
SMILESCC.CC.CC.CC1CCC(C(=O)Nc2nc(-c3ccccc3)cs2)N1C(=O)OCc1ccccc1.NC(N)=S.Nc1nc(-c2ccccc2)cs1.O=C(CBr)c1ccccc1
InChIInChI=1S/C23H23N3O3S.C9H8N2S.C8H7BrO.3C2H6.CH4N2S/c1-16-12-13-20(26(16)23(28)29-14-17-8-4-2-5-9-17)21(27)25-22-24-19(15-30-22)18-10-6-3-7-11-18;10-9-11-8(6-12-9)7-4-2-1-3-5-7;9-6-8(10)7-4-2-1-3-5-7;3*1-2;2-1(3)4/h2-11,15-16,20H,12-14H2,1H3,(H,24,25,27);1-6H,(H2,10,11);1-5H,6H2;3*1-2H3;(H4,2,3,4)
InChIKeyNKLQLFQZCLNRLD-UHFFFAOYSA-N
XLogP11.86
TPSA179.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.15
LogP ≤ 511.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-phenylethanone;methane;4-phenyl-1,3-thiazol-2-amine;thiourea
CID 160546403
2-bromo-1-phenylethanone;4-phenyl-1,3-thiazol-2-amine;thiourea;hydrate;hydrobromide
CID 162156898
benzyl 2-[[4-[4-(ethylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582822
benzyl 2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 76582831
benzyl 2-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]azetidine-1-carboxylate
CID 76582851
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(4-methoxyphenyl)-1,3-thiazolidine-3-carboxylate
CID 86621869
benzyl (2S)-2-[(Z)-N'-hydroxycarbamimidoyl]-5-methylpyrrolidine-1-carboxylate
CID 23626155
N-(4-phenyl-1,3-thiazol-2-yl)cyclopentanecarboxamide
CID 2163654
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazolidine-3-carboxylate
CID 86621877
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-oxo-1H-pyridin-4-yl)-1,3-thiazolidine-3-carboxylate
CID 86621883
benzyl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(oxan-4-yl)-1,3-thiazolidine-3-carboxylate
CID 24952167
benzyl (2R)-4-[[4-[4-(cyclopropylcarbamoyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]-2-(2-fluorophenyl)-1,3-thiazolidine-3-carboxylate
CID 86621876

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea?
The IUPAC name of benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea (CID 159806483) is benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea.
What is the SMILES notation for benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea?
The canonical SMILES for benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea is CC.CC.CC.CC1CCC(C(=O)Nc2nc(-c3ccccc3)cs2)N1C(=O)OCc1ccccc1.NC(N)=S.Nc1nc(-c2ccccc2)cs1.O=C(CBr)c1ccccc1.
What is the InChIKey of benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea?
The InChIKey is NKLQLFQZCLNRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S.C9H8N2S.C8H7BrO.3C2H6.CH4N2S/c1-16-12-13-20(26(16)23(28)29-14-17-8-4-2-5-9-17)21(27)25-22-24-19(15-30-22)18-10-6-3-7-11-18;10-9-11-8(6-12-9)7-4-2-1-3-5-7;9-6-8(10)7-4-2-1-3-5-7;3*1-2;2-1(3)4/h2-11,15-16,20H,12-14H2,1H3,(H,24,25,27);1-6H,(H2,10,11);1-5H,6H2;3*1-2H3;(H4,2,3,4).
What are the key properties of benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea?
benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea has a molecular weight of 963.15 g/mol, XLogP of 11.86, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-5-[(4-phenyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate;2-bromo-1-phenylethanone;ethane;4-phenyl-1,3-thiazol-2-amine;thiourea is sourced from PubChem (CID 159806483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).