1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea

C12H17N5S — CID 21472717

IUPAC1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea
SMILESCc1cc(NC(=S)NCCN)c(C)c2[nH]cnc12
InChIInChI=1S/C12H17N5S/c1-7-5-9(17-12(18)14-4-3-13)8(2)11-10(7)15-6-16-11/h5-6H,3-4,13H2,1-2H3,(H,15,16)(H2,14,17,18)
InChIKeyLGWKNDJRELRELG-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.42
Rot. Bonds3

About 1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea

1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea (PubChem CID 21472717) has the molecular formula C12H17N5S and a molecular weight of 263.37 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea
PubChem CID21472717
Molecular FormulaC12H17N5S
Molecular Weight263.37 g/mol
Exact Mass263.12
IUPAC Name1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea
SMILESCc1cc(NC(=S)NCCN)c(C)c2[nH]cnc12
InChIInChI=1S/C12H17N5S/c1-7-5-9(17-12(18)14-4-3-13)8(2)11-10(7)15-6-16-11/h5-6H,3-4,13H2,1-2H3,(H,15,16)(H2,14,17,18)
InChIKeyLGWKNDJRELRELG-UHFFFAOYSA-N
XLogP1.42
TPSA78.76 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea?
The IUPAC name of 1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea (CID 21472717) is 1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea.
What is the SMILES notation for 1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea?
The canonical SMILES for 1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea is Cc1cc(NC(=S)NCCN)c(C)c2[nH]cnc12.
What is the InChIKey of 1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea?
The InChIKey is LGWKNDJRELRELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5S/c1-7-5-9(17-12(18)14-4-3-13)8(2)11-10(7)15-6-16-11/h5-6H,3-4,13H2,1-2H3,(H,15,16)(H2,14,17,18).
What are the key properties of 1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea?
1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea has a molecular weight of 263.37 g/mol, XLogP of 1.42, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(4,7-dimethyl-3H-benzimidazol-5-yl)thiourea is sourced from PubChem (CID 21472717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).