1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea

C18H24N4OS — CID 75420265

IUPAC1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
SMILESCc1nccn1CCCNC(=O)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C18H24N4OS/c1-15-19-11-13-22(15)12-5-10-20-17(23)21-14-18(8-9-18)24-16-6-3-2-4-7-16/h2-4,6-7,11,13H,5,8-10,12,14H2,1H3,(H2,20,21,23)
InChIKeyWAEBBASKLRIWBS-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.21
Rot. Bonds8

About 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea

1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea (PubChem CID 75420265) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
PubChem CID75420265
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
SMILESCc1nccn1CCCNC(=O)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C18H24N4OS/c1-15-19-11-13-22(15)12-5-10-20-17(23)21-14-18(8-9-18)24-16-6-3-2-4-7-16/h2-4,6-7,11,13H,5,8-10,12,14H2,1H3,(H2,20,21,23)
InChIKeyWAEBBASKLRIWBS-UHFFFAOYSA-N
XLogP3.21
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1-hydroxycycloheptyl)methyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111507214
(2R)-2-[3-(2-methylimidazol-1-yl)propylcarbamoylamino]-N-phenylpropanamide
CID 96524441
1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea
CID 97317498
1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97074746
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 111618857
1-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111481818
1-[2-(4-methoxyphenyl)ethyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 60546601
1-[3-(2-methylimidazol-1-yl)propyl]-3-(4-methyl-2-phenylmethoxyphenyl)urea
CID 55835183
1-amino-N-[4-(2-methylimidazol-1-yl)butyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119892474
1-(2-methoxyethyl)-3-[3-(2-phenylimidazol-1-yl)propyl]urea
CID 71789054
1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 95930538
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111481816

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
The IUPAC name of 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea (CID 75420265) is 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea.
What is the SMILES notation for 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
The canonical SMILES for 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea is Cc1nccn1CCCNC(=O)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
The InChIKey is WAEBBASKLRIWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-15-19-11-13-22(15)12-5-10-20-17(23)21-14-18(8-9-18)24-16-6-3-2-4-7-16/h2-4,6-7,11,13H,5,8-10,12,14H2,1H3,(H2,20,21,23).
What are the key properties of 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea?
1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea has a molecular weight of 344.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea is sourced from PubChem (CID 75420265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).