1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea

C7H12N4O — CID 18428406

IUPAC1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C7H12N4O/c1-8-7(12)10-3-2-6-4-9-5-11-6/h4-5H,2-3H2,1H3,(H,9,11)(H2,8,10,12)
InChIKeyXSPWSTNZQBVQAS-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.12
Rot. Bonds3

About 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea

1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea (PubChem CID 18428406) has the molecular formula C7H12N4O and a molecular weight of 168.20 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea
PubChem CID18428406
Molecular FormulaC7H12N4O
Molecular Weight168.20 g/mol
Exact Mass168.10
IUPAC Name1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea
SMILESCNC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C7H12N4O/c1-8-7(12)10-3-2-6-4-9-5-11-6/h4-5H,2-3H2,1H3,(H,9,11)(H2,8,10,12)
InChIKeyXSPWSTNZQBVQAS-UHFFFAOYSA-N
XLogP-0.12
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Histamine
CID 774
4-Methylimidazole
CID 13195
Histamine Dihydrochloride
CID 5818
1-Methylhistamine
CID 3614
3-Methylhistamine
CID 69520
Acetylhistamine
CID 69602
N,N-Dimethyl-1H-imidazole-4-ethanamine
CID 12656
Histamine Hydrochloride
CID 120160
Decarboxy carnosine hydrochloride
CID 6419997
2-(1H-Imidazol-5-yl)ethan-1-aminium
CID 25201573
N(alpha)-methylhistamine
CID 912
alpha-Methyl-1H-imidazole-5-ethanamine
CID 3615

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea?
The IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea (CID 18428406) is 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea?
The canonical SMILES for 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea is CNC(=O)NCCc1cnc[nH]1.
What is the InChIKey of 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea?
The InChIKey is XSPWSTNZQBVQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O/c1-8-7(12)10-3-2-6-4-9-5-11-6/h4-5H,2-3H2,1H3,(H,9,11)(H2,8,10,12).
What are the key properties of 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea?
1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea has a molecular weight of 168.20 g/mol, XLogP of -0.12, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylurea is sourced from PubChem (CID 18428406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).