[5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium

C12H23N6O3S+ — CID 138967797

IUPAC[5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium
SMILES[NH3+]C(CS)CCCNC(=O)NCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C12H22N6O3S/c13-10(9-22)3-1-4-14-11(19)15-5-2-7-17-8-6-16-12(17)18(20)21/h6,8,10,22H,1-5,7,9,13H2,(H2,14,15,19)/p+1
InChIKeyPZUCQQUWPUXHDJ-UHFFFAOYSA-O
MW331.42 g/mol
LogP-0.20
Rot. Bonds10

About [5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium

[5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium (PubChem CID 138967797) has the molecular formula C12H23N6O3S+ and a molecular weight of 331.42 g/mol. Its IUPAC name is [5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium.

Molecular Properties

Compound Name[5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium
PubChem CID138967797
Molecular FormulaC12H23N6O3S+
Molecular Weight331.42 g/mol
Exact Mass331.15
IUPAC Name[5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium
SMILES[NH3+]C(CS)CCCNC(=O)NCCCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C12H22N6O3S/c13-10(9-22)3-1-4-14-11(19)15-5-2-7-17-8-6-16-12(17)18(20)21/h6,8,10,22H,1-5,7,9,13H2,(H2,14,15,19)/p+1
InChIKeyPZUCQQUWPUXHDJ-UHFFFAOYSA-O
XLogP-0.20
TPSA129.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium?
The IUPAC name of [5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium (CID 138967797) is [5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium.
What is the SMILES notation for [5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium?
The canonical SMILES for [5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium is [NH3+]C(CS)CCCNC(=O)NCCCn1ccnc1[N+](=O)[O-].
What is the InChIKey of [5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium?
The InChIKey is PZUCQQUWPUXHDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H22N6O3S/c13-10(9-22)3-1-4-14-11(19)15-5-2-7-17-8-6-16-12(17)18(20)21/h6,8,10,22H,1-5,7,9,13H2,(H2,14,15,19)/p+1.
What are the key properties of [5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium?
[5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium has a molecular weight of 331.42 g/mol, XLogP of -0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(2-nitroimidazol-1-yl)propylcarbamoylamino]-1-sulfanylpentan-2-yl]azanium is sourced from PubChem (CID 138967797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).