1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea

C16H26N2O2S — CID 86925078

IUPAC1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCSc1ccc(CN(C)C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C16H26N2O2S/c1-13(2)20-11-5-10-17-16(19)18(3)12-14-6-8-15(21-4)9-7-14/h6-9,13H,5,10-12H2,1-4H3,(H,17,19)
InChIKeyUKQUAACAXONJCS-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.37
Rot. Bonds8

About 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea

1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea (PubChem CID 86925078) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea.

Molecular Properties

Compound Name1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
PubChem CID86925078
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea
SMILESCSc1ccc(CN(C)C(=O)NCCCOC(C)C)cc1
InChIInChI=1S/C16H26N2O2S/c1-13(2)20-11-5-10-17-16(19)18(3)12-14-6-8-15(21-4)9-7-14/h6-9,13H,5,10-12H2,1-4H3,(H,17,19)
InChIKeyUKQUAACAXONJCS-UHFFFAOYSA-N
XLogP3.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.37
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

4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid
CID 61196142
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118
3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299093
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-(propan-2-ylamino)butanamide
CID 60936666
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111299071
2,2,2-trifluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62734863
1-[(4-aminophenyl)methyl]-3-butyl-1-methylurea
CID 43458216
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686336

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The IUPAC name of 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea (CID 86925078) is 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea.
What is the SMILES notation for 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The canonical SMILES for 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea is CSc1ccc(CN(C)C(=O)NCCCOC(C)C)cc1.
What is the InChIKey of 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
The InChIKey is UKQUAACAXONJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13(2)20-11-5-10-17-16(19)18(3)12-14-6-8-15(21-4)9-7-14/h6-9,13H,5,10-12H2,1-4H3,(H,17,19).
What are the key properties of 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea?
1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea has a molecular weight of 310.46 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-(3-propan-2-yloxypropyl)urea is sourced from PubChem (CID 86925078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).