N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide

C9H18N4O2S2 — CID 131942744

IUPACN-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(C)NCc1csc(N)n1
InChIInChI=1S/C9H18N4O2S2/c1-3-17(14,15)12-4-7(2)11-5-8-6-16-9(10)13-8/h6-7,11-12H,3-5H2,1-2H3,(H2,10,13)
InChIKeyRFCJPIUDHGLGDN-UHFFFAOYSA-N
MW278.40 g/mol
LogP0.14
Rot. Bonds7

About N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide

N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide (PubChem CID 131942744) has the molecular formula C9H18N4O2S2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide
PubChem CID131942744
Molecular FormulaC9H18N4O2S2
Molecular Weight278.40 g/mol
Exact Mass278.09
IUPAC NameN-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC(C)NCc1csc(N)n1
InChIInChI=1S/C9H18N4O2S2/c1-3-17(14,15)12-4-7(2)11-5-8-6-16-9(10)13-8/h6-7,11-12H,3-5H2,1-2H3,(H2,10,13)
InChIKeyRFCJPIUDHGLGDN-UHFFFAOYSA-N
XLogP0.14
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide?
The IUPAC name of N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide (CID 131942744) is N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide?
The canonical SMILES for N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide is CCS(=O)(=O)NCC(C)NCc1csc(N)n1.
What is the InChIKey of N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide?
The InChIKey is RFCJPIUDHGLGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4O2S2/c1-3-17(14,15)12-4-7(2)11-5-8-6-16-9(10)13-8/h6-7,11-12H,3-5H2,1-2H3,(H2,10,13).
What are the key properties of N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide?
N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide has a molecular weight of 278.40 g/mol, XLogP of 0.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-amino-1,3-thiazol-4-yl)methylamino]propyl]ethanesulfonamide is sourced from PubChem (CID 131942744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).