1-(1H-imidazol-5-ylmethyl)-3-methylthiourea

C6H10N4S — CID 116509123

IUPAC1-(1H-imidazol-5-ylmethyl)-3-methylthiourea
SMILESCNC(=S)NCc1cnc[nH]1
InChIInChI=1S/C6H10N4S/c1-7-6(11)9-3-5-2-8-4-10-5/h2,4H,3H2,1H3,(H,8,10)(H2,7,9,11)
InChIKeyALPUSXCBMNCBBX-UHFFFAOYSA-N
MW170.24 g/mol
LogP0.00
Rot. Bonds2

About 1-(1H-imidazol-5-ylmethyl)-3-methylthiourea

1-(1H-imidazol-5-ylmethyl)-3-methylthiourea (PubChem CID 116509123) has the molecular formula C6H10N4S and a molecular weight of 170.24 g/mol. Its IUPAC name is 1-(1H-imidazol-5-ylmethyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(1H-imidazol-5-ylmethyl)-3-methylthiourea
PubChem CID116509123
Molecular FormulaC6H10N4S
Molecular Weight170.24 g/mol
Exact Mass170.06
IUPAC Name1-(1H-imidazol-5-ylmethyl)-3-methylthiourea
SMILESCNC(=S)NCc1cnc[nH]1
InChIInChI=1S/C6H10N4S/c1-7-6(11)9-3-5-2-8-4-10-5/h2,4H,3H2,1H3,(H,8,10)(H2,7,9,11)
InChIKeyALPUSXCBMNCBBX-UHFFFAOYSA-N
XLogP0.00
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(1H-imidazol-5-ylmethyl)-3-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-5-ylmethyl)-3-methylthiourea?
The IUPAC name of 1-(1H-imidazol-5-ylmethyl)-3-methylthiourea (CID 116509123) is 1-(1H-imidazol-5-ylmethyl)-3-methylthiourea.
What is the SMILES notation for 1-(1H-imidazol-5-ylmethyl)-3-methylthiourea?
The canonical SMILES for 1-(1H-imidazol-5-ylmethyl)-3-methylthiourea is CNC(=S)NCc1cnc[nH]1.
What is the InChIKey of 1-(1H-imidazol-5-ylmethyl)-3-methylthiourea?
The InChIKey is ALPUSXCBMNCBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4S/c1-7-6(11)9-3-5-2-8-4-10-5/h2,4H,3H2,1H3,(H,8,10)(H2,7,9,11).
What are the key properties of 1-(1H-imidazol-5-ylmethyl)-3-methylthiourea?
1-(1H-imidazol-5-ylmethyl)-3-methylthiourea has a molecular weight of 170.24 g/mol, XLogP of 0.00, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-5-ylmethyl)-3-methylthiourea is sourced from PubChem (CID 116509123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).