1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea

C28H27ClFN3OS — CID 3276953

IUPAC1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C28H27ClFN3OS/c1-2-34-27-13-7-6-12-26(27)31-28(35)33(18-21-9-4-3-5-10-21)20-24-11-8-16-32(24)19-22-14-15-23(30)17-25(22)29/h3-17H,2,18-20H2,1H3,(H,31,35)
InChIKeyVRFGGIMFUISTQX-UHFFFAOYSA-N
MW508.06 g/mol
LogP7.13
Rot. Bonds9

About 1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea

1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 3276953) has the molecular formula C28H27ClFN3OS and a molecular weight of 508.06 g/mol. Its IUPAC name is 1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea
PubChem CID3276953
Molecular FormulaC28H27ClFN3OS
Molecular Weight508.06 g/mol
Exact Mass507.15
IUPAC Name1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C28H27ClFN3OS/c1-2-34-27-13-7-6-12-26(27)31-28(35)33(18-21-9-4-3-5-10-21)20-24-11-8-16-32(24)19-22-14-15-23(30)17-25(22)29/h3-17H,2,18-20H2,1H3,(H,31,35)
InChIKeyVRFGGIMFUISTQX-UHFFFAOYSA-N
XLogP7.13
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 57.13
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-benzyl-3-(2-ethoxyphenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 3458327
1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-chloro-4-methylphenyl)-1-(2-phenylethyl)thiourea
CID 5210147
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]thiourea
CID 5174533
1-benzyl-1-[(3-bromophenyl)methyl]-3-(2-ethoxyphenyl)thiourea
CID 4097114
1-benzyl-3-(2,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 44665600
1-benzyl-3-(2-ethoxyphenyl)-1-(2-phenylethyl)thiourea
CID 23853291
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea
CID 3652209
1-benzyl-3-(3,4-dichlorophenyl)-1-[(2-ethoxyphenyl)methyl]thiourea
CID 22781843
1,1-dibenzyl-3-(2-methoxyphenyl)thiourea
CID 3583218
N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]butanamide
CID 3553412
1-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(3-methylsulfanylphenyl)thiourea
CID 5085578
2-chloro-N-(2-ethoxyphenyl)-4-fluorobenzamide
CID 2591172

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea (CID 3276953) is 1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is VRFGGIMFUISTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3OS/c1-2-34-27-13-7-6-12-26(27)31-28(35)33(18-21-9-4-3-5-10-21)20-24-11-8-16-32(24)19-22-14-15-23(30)17-25(22)29/h3-17H,2,18-20H2,1H3,(H,31,35).
What are the key properties of 1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea?
1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 508.06 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 3276953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).