1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea

C11H18N6S — CID 3048645

IUPAC1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea
SMILESS=C(NCCN1C=NCC1)NCCn1ccnc1
InChIInChI=1S/C11H18N6S/c18-11(14-3-7-16-5-1-12-9-16)15-4-8-17-6-2-13-10-17/h1,5,9-10H,2-4,6-8H2,(H2,14,15,18)
InChIKeyQLHKEMAZWZHBLY-UHFFFAOYSA-N
MW266.37 g/mol
LogP-0.31
Rot. Bonds6

About 1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea

1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea (PubChem CID 3048645) has the molecular formula C11H18N6S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea
PubChem CID3048645
Molecular FormulaC11H18N6S
Molecular Weight266.37 g/mol
Exact Mass266.13
IUPAC Name1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea
SMILESS=C(NCCN1C=NCC1)NCCn1ccnc1
InChIInChI=1S/C11H18N6S/c18-11(14-3-7-16-5-1-12-9-16)15-4-8-17-6-2-13-10-17/h1,5,9-10H,2-4,6-8H2,(H2,14,15,18)
InChIKeyQLHKEMAZWZHBLY-UHFFFAOYSA-N
XLogP-0.31
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea?
The IUPAC name of 1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea (CID 3048645) is 1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea.
What is the SMILES notation for 1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea?
The canonical SMILES for 1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea is S=C(NCCN1C=NCC1)NCCn1ccnc1.
What is the InChIKey of 1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea?
The InChIKey is QLHKEMAZWZHBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6S/c18-11(14-3-7-16-5-1-12-9-16)15-4-8-17-6-2-13-10-17/h1,5,9-10H,2-4,6-8H2,(H2,14,15,18).
What are the key properties of 1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea?
1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea has a molecular weight of 266.37 g/mol, XLogP of -0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dihydroimidazol-1-yl)ethyl]-3-(2-imidazol-1-ylethyl)thiourea is sourced from PubChem (CID 3048645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).