1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea

C18H25N3O2S — CID 4317615

IUPAC1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea
SMILESCOCCCN(Cc1cccn1C)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C18H25N3O2S/c1-20-11-4-6-16(20)14-21(12-5-13-23-2)18(22)19-15-7-9-17(24-3)10-8-15/h4,6-11H,5,12-14H2,1-3H3,(H,19,22)
InChIKeyKGQYBTOJSHQTNS-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.82
Rot. Bonds8

About 1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea

1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea (PubChem CID 4317615) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea
PubChem CID4317615
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea
SMILESCOCCCN(Cc1cccn1C)C(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C18H25N3O2S/c1-20-11-4-6-16(20)14-21(12-5-13-23-2)18(22)19-15-7-9-17(24-3)10-8-15/h4,6-11H,5,12-14H2,1-3H3,(H,19,22)
InChIKeyKGQYBTOJSHQTNS-UHFFFAOYSA-N
XLogP3.82
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-propan-2-ylamino]acetamide
CID 4538535
N-butyl-2-[(4-ethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650210
3-(2,6-dichlorophenyl)-1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 42662613
1-(3-methoxypropyl)-3-(2-methylphenyl)-1-[(1-methylpyrrol-2-yl)methyl]urea
CID 3884877
2-[butyl(phenylcarbamoyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3460069
2-[(3-chlorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 42768077
2-[(2-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-(2-methoxyethyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 4221802
2,6-dimethoxy-N-(3-methoxypropyl)-N-[(1-methylpyrrol-2-yl)methyl]benzamide
CID 4317190
ethyl 4-[[[2-[furan-2-ylmethyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]benzoate
CID 5037094
N-benzyl-N-[(1-methylpyrrol-2-yl)methyl]-2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-enylamino]acetamide
CID 3932373
N-butyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-methoxypropyl)amino]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 3650207
2-[2-methoxyethyl-[(4-propan-2-ylphenyl)carbamoyl]amino]-N-(2-methylpropyl)-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 5164133

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea?
The IUPAC name of 1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea (CID 4317615) is 1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea is COCCCN(Cc1cccn1C)C(=O)Nc1ccc(SC)cc1.
What is the InChIKey of 1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea?
The InChIKey is KGQYBTOJSHQTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-20-11-4-6-16(20)14-21(12-5-13-23-2)18(22)19-15-7-9-17(24-3)10-8-15/h4,6-11H,5,12-14H2,1-3H3,(H,19,22).
What are the key properties of 1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea?
1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea has a molecular weight of 347.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-1-[(1-methylpyrrol-2-yl)methyl]-3-(4-methylsulfanylphenyl)urea is sourced from PubChem (CID 4317615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).