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

C7H12N4S — CID 10397487

IUPAC1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCc1cnc[nH]1
InChIInChI=1S/C7H12N4S/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)
InChIKeyMRRGISSXOKOWTB-UHFFFAOYSA-N
MW184.27 g/mol
LogP0.05
Rot. Bonds3

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

1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea (PubChem CID 10397487) has the molecular formula C7H12N4S and a molecular weight of 184.27 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea
PubChem CID10397487
Molecular FormulaC7H12N4S
Molecular Weight184.27 g/mol
Exact Mass184.08
IUPAC Name1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCc1cnc[nH]1
InChIInChI=1S/C7H12N4S/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)
InChIKeyMRRGISSXOKOWTB-UHFFFAOYSA-N
XLogP0.05
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.27
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Histamine
CID 774
4-Methylimidazole
CID 13195
1-Methylhistamine
CID 3614
Histamine Dihydrochloride
CID 5818
3-Methylhistamine
CID 69520
2-(1H-Imidazol-5-yl)ethyl carbamimidothioate
CID 3692
N,N-Dimethyl-1H-imidazole-4-ethanamine
CID 12656
Acetylhistamine
CID 69602
Burimamide
CID 3032915
Histamine Hydrochloride
CID 120160
2-(1H-Imidazol-5-yl)ethan-1-aminium
CID 25201573
N(alpha)-methylhistamine
CID 912

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea (CID 10397487) is 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea is CNC(=S)NCCc1cnc[nH]1.
What is the InChIKey of 1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea?
The InChIKey is MRRGISSXOKOWTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4S/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-methylthiourea?
1-[2-(1H-imidazol-5-yl)ethyl]-3-methylthiourea has a molecular weight of 184.27 g/mol, XLogP of 0.05, 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-methylthiourea is sourced from PubChem (CID 10397487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).