1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea

C15H26N4OS — CID 97074746

IUPAC1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
SMILESCc1nccn1CCCCNC(=O)NC[C@@]1(C)CCCS1
InChIInChI=1S/C15H26N4OS/c1-13-16-8-10-19(13)9-4-3-7-17-14(20)18-12-15(2)6-5-11-21-15/h8,10H,3-7,9,11-12H2,1-2H3,(H2,17,18,20)/t15-/m1/s1
InChIKeyJIPYAGZKIRQDCI-OAHLLOKOSA-N
MW310.47 g/mol
LogP2.56
Rot. Bonds7

About 1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea

1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea (PubChem CID 97074746) has the molecular formula C15H26N4OS and a molecular weight of 310.47 g/mol. Its IUPAC name is 1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
PubChem CID97074746
Molecular FormulaC15H26N4OS
Molecular Weight310.47 g/mol
Exact Mass310.18
IUPAC Name1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
SMILESCc1nccn1CCCCNC(=O)NC[C@@]1(C)CCCS1
InChIInChI=1S/C15H26N4OS/c1-13-16-8-10-19(13)9-4-3-7-17-14(20)18-12-15(2)6-5-11-21-15/h8,10H,3-7,9,11-12H2,1-2H3,(H2,17,18,20)/t15-/m1/s1
InChIKeyJIPYAGZKIRQDCI-OAHLLOKOSA-N
XLogP2.56
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.47
LogP ≤ 52.56
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
1-amino-N-[4-(2-methylimidazol-1-yl)butyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119892474
1-[3-(2-methylimidazol-1-yl)propyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 75420265
1-(5-hydroxy-4,4-dimethylpentyl)-3-[[(2S)-2-methylthiolan-2-yl]methyl]urea
CID 97090583
1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-[3-(2-methylimidazol-1-yl)propyl]urea
CID 95930538
1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-3-ylmethyl)urea
CID 71990464
1-amino-N-[2-(2-methylimidazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 119869306
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
N-[4-(2-methylimidazol-1-yl)butyl]cyclopentanamine
CID 115654607
1-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 111481818
1-ethyl-1-methyl-3-[4-(2-methylimidazol-1-yl)butyl]urea
CID 71868078
1-[3-(2-methylimidazol-1-yl)propyl]-3-(2-methylsulfanylcyclohexyl)urea
CID 75421906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The IUPAC name of 1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea (CID 97074746) is 1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The canonical SMILES for 1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea is Cc1nccn1CCCCNC(=O)NC[C@@]1(C)CCCS1.
What is the InChIKey of 1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
The InChIKey is JIPYAGZKIRQDCI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H26N4OS/c1-13-16-8-10-19(13)9-4-3-7-17-14(20)18-12-15(2)6-5-11-21-15/h8,10H,3-7,9,11-12H2,1-2H3,(H2,17,18,20)/t15-/m1/s1.
What are the key properties of 1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea?
1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea has a molecular weight of 310.47 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylimidazol-1-yl)butyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea is sourced from PubChem (CID 97074746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).