1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

C19H19Cl2N3OS — CID 100590009

IUPAC1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)cc1N1CCCC1=O
InChIInChI=1S/C19H19Cl2N3OS/c1-12-4-7-15(10-17(12)24-8-2-3-18(24)25)23-19(26)22-11-13-5-6-14(20)9-16(13)21/h4-7,9-10H,2-3,8,11H2,1H3,(H2,22,23,26)
InChIKeyWKCVSCBTNYJUAK-UHFFFAOYSA-N
MW408.35 g/mol
LogP4.92
Rot. Bonds4

About 1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea

1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (PubChem CID 100590009) has the molecular formula C19H19Cl2N3OS and a molecular weight of 408.35 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
PubChem CID100590009
Molecular FormulaC19H19Cl2N3OS
Molecular Weight408.35 g/mol
Exact Mass407.06
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
SMILESCc1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)cc1N1CCCC1=O
InChIInChI=1S/C19H19Cl2N3OS/c1-12-4-7-15(10-17(12)24-8-2-3-18(24)25)23-19(26)22-11-13-5-6-14(20)9-16(13)21/h4-7,9-10H,2-3,8,11H2,1H3,(H2,22,23,26)
InChIKeyWKCVSCBTNYJUAK-UHFFFAOYSA-N
XLogP4.92
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.35
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100589394
1-[3-(4-chlorophenyl)propyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100673270
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667015
1-[2-(dimethylamino)ethyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100618543
1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-(2-phenylethyl)thiourea
CID 100583903
1-[(4-methoxyphenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100591682
N-[(2-chlorophenyl)methyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584450
2-(3-chlorophenyl)-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 100758441
1-butyl-3-[4-fluoro-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 43076606
1-[1-[2-(4-chlorophenyl)ethyl]cyclopentyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100771605
[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 169357597
1-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100605065

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea (CID 100590009) is 1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is Cc1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)cc1N1CCCC1=O.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
The InChIKey is WKCVSCBTNYJUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3OS/c1-12-4-7-15(10-17(12)24-8-2-3-18(24)25)23-19(26)22-11-13-5-6-14(20)9-16(13)21/h4-7,9-10H,2-3,8,11H2,1H3,(H2,22,23,26).
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea?
1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea has a molecular weight of 408.35 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]thiourea is sourced from PubChem (CID 100590009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).