1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea

C14H22N2OS — CID 100748357

IUPAC1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
SMILESCCCNC(=O)NCCSCc1cccc(C)c1
InChIInChI=1S/C14H22N2OS/c1-3-7-15-14(17)16-8-9-18-11-13-6-4-5-12(2)10-13/h4-6,10H,3,7-9,11H2,1-2H3,(H2,15,16,17)
InChIKeyABMXDKJKVYSCLO-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.94
Rot. Bonds7

About 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea

1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea (PubChem CID 100748357) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea.

Molecular Properties

Compound Name1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
PubChem CID100748357
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
SMILESCCCNC(=O)NCCSCc1cccc(C)c1
InChIInChI=1S/C14H22N2OS/c1-3-7-15-14(17)16-8-9-18-11-13-6-4-5-12(2)10-13/h4-6,10H,3,7-9,11H2,1-2H3,(H2,15,16,17)
InChIKeyABMXDKJKVYSCLO-UHFFFAOYSA-N
XLogP2.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
2-(3-chlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 100650916
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-4-phenylbenzamide
CID 126175616
2-[(4-bromophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2972921
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine
CID 55112787
3-(2,6-dichlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 100600308
(2R)-2-(3-methoxyphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 99951170
(2R)-2-(4-chlorophenyl)sulfanyl-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 30378708
(2R)-2-(4-fluorophenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 92671976
(2S)-2-(2,3-dimethylphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 94027988
2-(3-methoxyphenoxy)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 43915835
ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035647

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea?
The IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea (CID 100748357) is 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea.
What is the SMILES notation for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea?
The canonical SMILES for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea is CCCNC(=O)NCCSCc1cccc(C)c1.
What is the InChIKey of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea?
The InChIKey is ABMXDKJKVYSCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-7-15-14(17)16-8-9-18-11-13-6-4-5-12(2)10-13/h4-6,10H,3,7-9,11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea?
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea has a molecular weight of 266.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea is sourced from PubChem (CID 100748357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).