1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea

C27H37N5OS — CID 10254549

IUPAC1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(SCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIInChI=1S/C27H37N5OS/c1-5-6-10-17-28-27(33)30-26-23(31(3)4)15-11-16-24(26)34-19-12-18-32-20-29-25(21(32)2)22-13-8-7-9-14-22/h7-9,11,13-16,20H,5-6,10,12,17-19H2,1-4H3,(H2,28,30,33)
InChIKeyQNPISZGNCXWJBI-UHFFFAOYSA-N
MW479.69 g/mol
LogP6.42
Rot. Bonds12

About 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea

1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea (PubChem CID 10254549) has the molecular formula C27H37N5OS and a molecular weight of 479.69 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea
PubChem CID10254549
Molecular FormulaC27H37N5OS
Molecular Weight479.69 g/mol
Exact Mass479.27
IUPAC Name1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea
SMILESCCCCCNC(=O)Nc1c(SCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C
InChIInChI=1S/C27H37N5OS/c1-5-6-10-17-28-27(33)30-26-23(31(3)4)15-11-16-24(26)34-19-12-18-32-20-29-25(21(32)2)22-13-8-7-9-14-22/h7-9,11,13-16,20H,5-6,10,12,17-19H2,1-4H3,(H2,28,30,33)
InChIKeyQNPISZGNCXWJBI-UHFFFAOYSA-N
XLogP6.42
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.69
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-{2-Methyl-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propylsulfanyl]-phenyl}-3-pentyl-urea
CID 10003922
1-{2-Methyl-6-[2-(5-methyl-4-phenyl-imidazol-1-yl)-ethanesulfinylmethyl]-phenyl}-3-pentyl-urea
CID 10004755
1-{2-Methyl-6-[2-(5-methyl-4-phenyl-imidazol-1-yl)-ethylsulfanylmethyl]-phenyl}-3-pentyl-urea
CID 10049452
1-{2-Methyl-6-[2-(5-methyl-4-phenyl-imidazol-1-yl)-ethanesulfonylmethyl]-phenyl}-3-pentyl-urea
CID 10345178
1-{2-Dimethylamino-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propylamino]-phenyl}-3-pentyl-urea
CID 10367104
1-{2-Methyl-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propane-1-sulfonyl]-phenyl}-3-pentyl-urea
CID 10096787
1-{2-Dimethylamino-6-[4-(5-methyl-4-phenyl-imidazol-1-yl)-butyl]-phenyl}-3-pentyl-urea
CID 10457030
1-{4-[2-(1-Ethyl-1H-1,3-benzodiazol-2-YL)ethyl]phenyl}-3-[3-(methylsulfanyl)phenyl]urea
CID 46382327
1-{4-[2-(1-Methyl-1H-1,3-benzodiazol-2-YL)ethyl]phenyl}-3-[3-(methylsulfanyl)phenyl]urea
CID 46382366
1-{2-Methyl-6-[3-(5-methyl-4-phenyl-imidazol-1-yl)-propane-1-sulfinyl]-phenyl}-3-pentyl-urea
CID 10322312
1-{2-[5-(3-methyl-2-thienyl)-4-phenyl-1H-imidazol-1-yl]ethyl}imidazolidin-2-one
CID 50956740
1-[(2S)-3-amino-2-fluoropropyl]-1-[(1R)-1-(1-benzyl-4-phenylimidazol-2-yl)-2,2-dimethylpropyl]-3-thiophen-3-ylurea
CID 16070500

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea?
The IUPAC name of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea (CID 10254549) is 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea.
What is the SMILES notation for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea?
The canonical SMILES for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea is CCCCCNC(=O)Nc1c(SCCCn2cnc(-c3ccccc3)c2C)cccc1N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea?
The InChIKey is QNPISZGNCXWJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5OS/c1-5-6-10-17-28-27(33)30-26-23(31(3)4)15-11-16-24(26)34-19-12-18-32-20-29-25(21(32)2)22-13-8-7-9-14-22/h7-9,11,13-16,20H,5-6,10,12,17-19H2,1-4H3,(H2,28,30,33).
What are the key properties of 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea?
1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea has a molecular weight of 479.69 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-6-[3-(5-methyl-4-phenylimidazol-1-yl)propylsulfanyl]phenyl]-3-pentylurea is sourced from PubChem (CID 10254549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).