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

C8H14N4S — CID 3082406

IUPAC1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea
SMILESCNC(=S)NCCCc1cnc[nH]1
InChIInChI=1S/C8H14N4S/c1-9-8(13)11-4-2-3-7-5-10-6-12-7/h5-6H,2-4H2,1H3,(H,10,12)(H2,9,11,13)
InChIKeyRGIDMSNTKAZSFO-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.44
Rot. Bonds4

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

1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea (PubChem CID 3082406) has the molecular formula C8H14N4S and a molecular weight of 198.29 g/mol. Its IUPAC name is 1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea
PubChem CID3082406
Molecular FormulaC8H14N4S
Molecular Weight198.29 g/mol
Exact Mass198.09
IUPAC Name1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea
SMILESCNC(=S)NCCCc1cnc[nH]1
InChIInChI=1S/C8H14N4S/c1-9-8(13)11-4-2-3-7-5-10-6-12-7/h5-6H,2-4H2,1H3,(H,10,12)(H2,9,11,13)
InChIKeyRGIDMSNTKAZSFO-UHFFFAOYSA-N
XLogP0.44
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea?
The IUPAC name of 1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea (CID 3082406) is 1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea?
The canonical SMILES for 1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea is CNC(=S)NCCCc1cnc[nH]1.
What is the InChIKey of 1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea?
The InChIKey is RGIDMSNTKAZSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S/c1-9-8(13)11-4-2-3-7-5-10-6-12-7/h5-6H,2-4H2,1H3,(H,10,12)(H2,9,11,13).
What are the key properties of 1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea?
1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea has a molecular weight of 198.29 g/mol, XLogP of 0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-imidazol-5-yl)propyl]-3-methylthiourea is sourced from PubChem (CID 3082406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).