3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide

C10H16BrN3O3S2 — CID 54996481

IUPAC3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCC(C)N(CC/C(N)=N/O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H16BrN3O3S2/c1-7(2)14(6-5-9(12)13-15)19(16,17)10-4-3-8(11)18-10/h3-4,7,15H,5-6H2,1-2H3,(H2,12,13)
InChIKeyPQRHJQCSWWSENZ-UHFFFAOYSA-N
MW370.29 g/mol
LogP2.05
Rot. Bonds6

About 3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide

3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide (PubChem CID 54996481) has the molecular formula C10H16BrN3O3S2 and a molecular weight of 370.29 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
PubChem CID54996481
Molecular FormulaC10H16BrN3O3S2
Molecular Weight370.29 g/mol
Exact Mass368.98
IUPAC Name3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCC(C)N(CC/C(N)=N/O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H16BrN3O3S2/c1-7(2)14(6-5-9(12)13-15)19(16,17)10-4-3-8(11)18-10/h3-4,7,15H,5-6H2,1-2H3,(H2,12,13)
InChIKeyPQRHJQCSWWSENZ-UHFFFAOYSA-N
XLogP2.05
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 76911536
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-5-bromo-N-propan-2-ylthiophene-2-carboxamide
CID 54996374
N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 77077386
3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911591
N'-hydroxy-3-[propan-2-yl(pyridin-3-ylsulfonyl)amino]propanimidamide
CID 54996530
3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911538
3-[ethyl-(5-methylthiophen-2-yl)sulfonylamino]-N'-hydroxypropanimidamide
CID 54992517
3-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911520
5-bromo-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)thiophene-2-sulfonamide
CID 54937883
3-[(5-bromo-4-methylthiophen-2-yl)sulfonyl-propan-2-ylamino]propanethioamide
CID 79987516
3-[(5-bromothiophen-2-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
CID 54987817
5-bromo-N-ethyl-N-(2-hydroxyethyl)thiophene-2-sulfonamide
CID 39456166

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide (CID 54996481) is 3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide is CC(C)N(CC/C(N)=N/O)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The InChIKey is PQRHJQCSWWSENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3O3S2/c1-7(2)14(6-5-9(12)13-15)19(16,17)10-4-3-8(11)18-10/h3-4,7,15H,5-6H2,1-2H3,(H2,12,13).
What are the key properties of 3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide has a molecular weight of 370.29 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 54996481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).