1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea

C19H25N3OS — CID 119073642

IUPAC1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)N(Cc1ccccc1)Cc1cccc(C)n1
InChIInChI=1S/C19H25N3OS/c1-16-8-6-11-18(21-16)15-22(14-17-9-4-3-5-10-17)19(23)20-12-7-13-24-2/h3-6,8-11H,7,12-15H2,1-2H3,(H,20,23)
InChIKeyOHRQOOCTRUGZKM-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.85
Rot. Bonds8

About 1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea

1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea (PubChem CID 119073642) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea
PubChem CID119073642
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)N(Cc1ccccc1)Cc1cccc(C)n1
InChIInChI=1S/C19H25N3OS/c1-16-8-6-11-18(21-16)15-22(14-17-9-4-3-5-10-17)19(23)20-12-7-13-24-2/h3-6,8-11H,7,12-15H2,1-2H3,(H,20,23)
InChIKeyOHRQOOCTRUGZKM-UHFFFAOYSA-N
XLogP3.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]urea
CID 119070210
N-[(6-methyl-2-pyridinyl)methyl]-3-methylsulfanylpropan-1-amine
CID 60961143
(2S)-3-[[ethyl-[(6-methyl-2-pyridinyl)methyl]carbamoyl]amino]-2-hydroxypropanoic acid
CID 107840515
N-benzyl-1-(difluoromethyl)-N-[(6-methyl-2-pyridinyl)methyl]pyrazole-3-carboxamide
CID 46957288
1,1-dibenzyl-3-[2-(4-methylphenyl)ethyl]urea
CID 108891110
1-ethyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 115686651
(2R,3R)-N-benzyl-2-methyl-N-[(6-methyl-2-pyridinyl)methyl]oxolane-3-carboxamide
CID 97332672
(2S,3S)-N-benzyl-2-methyl-N-[(6-methyl-2-pyridinyl)methyl]oxolane-3-carboxamide
CID 97332675
N,N'-dibenzyl-N,N'-bis[(6-methyl-2-pyridinyl)methyl]ethane-1,2-diamine
CID 102375752
N,N'-dibenzyl-N-[3-[benzyl-[(6-methyl-2-pyridinyl)methyl]amino]propyl]-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 102022894
6-[[benzyl(ethyl)carbamoyl]amino]hexanoic acid
CID 61185010
4-[[benzyl(2-methylprop-2-enyl)carbamoyl]amino]butanoic acid
CID 122022564

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea (CID 119073642) is 1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)N(Cc1ccccc1)Cc1cccc(C)n1.
What is the InChIKey of 1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea?
The InChIKey is OHRQOOCTRUGZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-16-8-6-11-18(21-16)15-22(14-17-9-4-3-5-10-17)19(23)20-12-7-13-24-2/h3-6,8-11H,7,12-15H2,1-2H3,(H,20,23).
What are the key properties of 1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea?
1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea has a molecular weight of 343.50 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 119073642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).