1-(3-imidazol-1-ylpropyl)-3-methylthiourea

C8H14N4S — CID 3692902

IUPAC1-(3-imidazol-1-ylpropyl)-3-methylthiourea
SMILESCNC(=S)NCCCn1ccnc1
InChIInChI=1S/C8H14N4S/c1-9-8(13)11-3-2-5-12-6-4-10-7-12/h4,6-7H,2-3,5H2,1H3,(H2,9,11,13)
InChIKeyIKGBJMGGNGHTRK-UHFFFAOYSA-N
MW198.30 g/mol
LogP0.37
Rot. Bonds4

About 1-(3-imidazol-1-ylpropyl)-3-methylthiourea

1-(3-imidazol-1-ylpropyl)-3-methylthiourea (PubChem CID 3692902) has the molecular formula C8H14N4S and a molecular weight of 198.30 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-methylthiourea
PubChem CID3692902
Molecular FormulaC8H14N4S
Molecular Weight198.30 g/mol
Exact Mass198.09
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-methylthiourea
SMILESCNC(=S)NCCCn1ccnc1
InChIInChI=1S/C8H14N4S/c1-9-8(13)11-3-2-5-12-6-4-10-7-12/h4,6-7H,2-3,5H2,1H3,(H2,9,11,13)
InChIKeyIKGBJMGGNGHTRK-UHFFFAOYSA-N
XLogP0.37
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-Imidazole-1-propanamine
CID 78736
N-methyl-1-(1-methyl-1H-imidazol-2-yl)methanamine
CID 4962631
1-Butyl-3-methylimidazolium Dicyanamide
CID 11171745
1-Butyl-3-methylimidazolium Thiocyanate
CID 11424151
4-(1H-imidazol-1-yl)butan-1-amine
CID 4379480
3-(2-methyl-1H-imidazol-1-yl)propan-1-amine
CID 3152105
1-cyclohexyl-3-[3-(1H-imidazol-1-yl)propyl]thiourea
CID 2918257
4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione
CID 91415254
3-Imidazol-1-ylpropan-1-amine;3-imidazol-1-ylpropylcarbamodithioic acid
CID 118705655
2-(2-Methyl-1H-imidazol-1-yl)ethan-1-amine
CID 3157480
1-(3-(1H-imidazol-1-yl)propyl)-3-tert-butylthiourea
CID 6539180
Thiourea, N-[3-(1H-imidazol-1-yl)propyl]-N'-(1-methylethyl)-
CID 6539181

Frequently Asked Questions

What is the IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-methylthiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-methylthiourea (CID 3692902) is 1-(3-imidazol-1-ylpropyl)-3-methylthiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-methylthiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-methylthiourea is CNC(=S)NCCCn1ccnc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-methylthiourea?
The InChIKey is IKGBJMGGNGHTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-9-8(13)11-3-2-5-12-6-4-10-7-12/h4,6-7H,2-3,5H2,1H3,(H2,9,11,13).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-methylthiourea?
1-(3-imidazol-1-ylpropyl)-3-methylthiourea has a molecular weight of 198.30 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-methylthiourea is sourced from PubChem (CID 3692902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).