1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea

C12H16N4S2 — CID 3936498

IUPAC1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCCCn1ccnc1)NCc1cccs1
InChIInChI=1S/C12H16N4S2/c17-12(15-9-11-3-1-8-18-11)14-4-2-6-16-7-5-13-10-16/h1,3,5,7-8,10H,2,4,6,9H2,(H2,14,15,17)
InChIKeyOAYAUZABFOBVGJ-UHFFFAOYSA-N
MW280.42 g/mol
LogP2.00
Rot. Bonds6

About 1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea

1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 3936498) has the molecular formula C12H16N4S2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID3936498
Molecular FormulaC12H16N4S2
Molecular Weight280.42 g/mol
Exact Mass280.08
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea
SMILESS=C(NCCCn1ccnc1)NCc1cccs1
InChIInChI=1S/C12H16N4S2/c17-12(15-9-11-3-1-8-18-11)14-4-2-6-16-7-5-13-10-16/h1,3,5,7-8,10H,2,4,6,9H2,(H2,14,15,17)
InChIKeyOAYAUZABFOBVGJ-UHFFFAOYSA-N
XLogP2.00
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea (CID 3936498) is 1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea is S=C(NCCCn1ccnc1)NCc1cccs1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is OAYAUZABFOBVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4S2/c17-12(15-9-11-3-1-8-18-11)14-4-2-6-16-7-5-13-10-16/h1,3,5,7-8,10H,2,4,6,9H2,(H2,14,15,17).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea?
1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 280.42 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 3936498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).