1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea

C27H26ClN3S2 — CID 5085578

IUPAC1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)N(Cc2ccccc2)Cc2cccn2Cc2cccc(Cl)c2)c1
InChIInChI=1S/C27H26ClN3S2/c1-33-26-14-6-12-24(17-26)29-27(32)31(18-21-8-3-2-4-9-21)20-25-13-7-15-30(25)19-22-10-5-11-23(28)16-22/h2-17H,18-20H2,1H3,(H,29,32)
InChIKeySLUBWQJEGFWNHG-UHFFFAOYSA-N
MW492.11 g/mol
LogP7.31
Rot. Bonds8

About 1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea

1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 5085578) has the molecular formula C27H26ClN3S2 and a molecular weight of 492.11 g/mol. Its IUPAC name is 1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea
PubChem CID5085578
Molecular FormulaC27H26ClN3S2
Molecular Weight492.11 g/mol
Exact Mass491.13
IUPAC Name1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)N(Cc2ccccc2)Cc2cccn2Cc2cccc(Cl)c2)c1
InChIInChI=1S/C27H26ClN3S2/c1-33-26-14-6-12-24(17-26)29-27(32)31(18-21-8-3-2-4-9-21)20-25-13-7-15-30(25)19-22-10-5-11-23(28)16-22/h2-17H,18-20H2,1H3,(H,29,32)
InChIKeySLUBWQJEGFWNHG-UHFFFAOYSA-N
XLogP7.31
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.11
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-methylsulfanylphenyl)-1-propylurea
CID 3458345
1-[(1-benzylpyrrol-2-yl)methyl]-3-(3-chlorophenyl)-1-propan-2-ylurea
CID 42762830
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42763924
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3,4-dichlorophenyl)-1-(2-methylpropyl)urea
CID 3429485
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-fluorophenyl)-1-(2-methoxyethyl)urea
CID 5014613
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-ethylphenyl)-1-(2-methoxyethyl)urea
CID 3605079
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-2-methyl-N-(2-methylpropyl)propanamide
CID 810308
1-benzyl-3-(3-chlorophenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140358
1-butyl-3-(3-chlorophenyl)-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3268466
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-fluorophenyl)-1-(2-methylpropyl)urea
CID 3431930
N-butan-2-yl-N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]benzamide
CID 3322535
1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3276953

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea (CID 5085578) is 1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)N(Cc2ccccc2)Cc2cccn2Cc2cccc(Cl)c2)c1.
What is the InChIKey of 1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is SLUBWQJEGFWNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3S2/c1-33-26-14-6-12-24(17-26)29-27(32)31(18-21-8-3-2-4-9-21)20-25-13-7-15-30(25)19-22-10-5-11-23(28)16-22/h2-17H,18-20H2,1H3,(H,29,32).
What are the key properties of 1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea?
1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 492.11 g/mol, XLogP of 7.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 5085578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).