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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Related Compounds

2-(thiophen-2-yl)-1H-imidazole
CID 4291023
N-[2-(1-benzylimidazol-2-yl)ethyl]-1-thiophen-3-ylethanamine
CID 75382647
N-[2-(1-benzylimidazol-2-yl)ethyl]-1-thiophen-2-ylethanamine
CID 71916239
N-[3-(1H-imidazol-1-yl)propyl]-2-thiophenecarboxamide
CID 2842773
3-methyl-1-N-(1,3-thiazol-2-yl)-2-N-(thiophen-2-ylmethyl)butane-1,2-diamine
CID 172449442
N-(2-thienylmethyl)imidazol-1-amine
CID 457284
3-imidazol-1-yl-N-[(5-methylthiophen-2-yl)methyl]-N-(thiophen-2-ylmethyl)propan-1-amine
CID 16676786
N-(3-imidazol-1-ylpropyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 45829762
N-(2-imidazol-1-ylethyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 45830128
N-(2-imidazol-1-ylethyl)-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 45830130
N'-(1H-imidazol-2-ylmethyl)-N,N-dimethyl-N'-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 46984947
1-(1-Imidazol-1-ylpropan-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 47220679

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).