1-(4-methylsulfanylphenyl)-3-pentylurea

C13H20N2OS — CID 21064485

IUPAC1-(4-methylsulfanylphenyl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C13H20N2OS/c1-3-4-5-10-14-13(16)15-11-6-8-12(17-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H2,14,15,16)
InChIKeyURWKKIWMVKMVRL-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.72
Rot. Bonds6

About 1-(4-methylsulfanylphenyl)-3-pentylurea

1-(4-methylsulfanylphenyl)-3-pentylurea (PubChem CID 21064485) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-pentylurea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-pentylurea
PubChem CID21064485
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name1-(4-methylsulfanylphenyl)-3-pentylurea
SMILESCCCCCNC(=O)Nc1ccc(SC)cc1
InChIInChI=1S/C13H20N2OS/c1-3-4-5-10-14-13(16)15-11-6-8-12(17-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H2,14,15,16)
InChIKeyURWKKIWMVKMVRL-UHFFFAOYSA-N
XLogP3.72
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.72
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-(4-fluorophenyl)-3-octadecylurea
CID 4518520
ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate
CID 3705262
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea
CID 3808672
1-dodecyl-3-phenylurea
CID 3697946
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133
1-[4-(diethylamino)phenyl]-3-hexylurea
CID 71323969
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
1-(4-aminophenyl)-3-butylurea
CID 28785616
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
N-[4-(tetradecylcarbamoylamino)phenyl]benzamide
CID 24820448

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-pentylurea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-pentylurea (CID 21064485) is 1-(4-methylsulfanylphenyl)-3-pentylurea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-pentylurea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-pentylurea is CCCCCNC(=O)Nc1ccc(SC)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-pentylurea?
The InChIKey is URWKKIWMVKMVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-4-5-10-14-13(16)15-11-6-8-12(17-2)9-7-11/h6-9H,3-5,10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(4-methylsulfanylphenyl)-3-pentylurea?
1-(4-methylsulfanylphenyl)-3-pentylurea has a molecular weight of 252.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-pentylurea is sourced from PubChem (CID 21064485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).