N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide

C10H13BrN2OS2 — CID 107961791

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide
SMILESCC(CC(N)=S)N(C)C(=O)c1csc(Br)c1
InChIInChI=1S/C10H13BrN2OS2/c1-6(3-9(12)15)13(2)10(14)7-4-8(11)16-5-7/h4-6H,3H2,1-2H3,(H2,12,15)
InChIKeyBKEZVEVFLAUIRJ-UHFFFAOYSA-N
MW321.27 g/mol
LogP2.65
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide (PubChem CID 107961791) has the molecular formula C10H13BrN2OS2 and a molecular weight of 321.27 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide
PubChem CID107961791
Molecular FormulaC10H13BrN2OS2
Molecular Weight321.27 g/mol
Exact Mass319.97
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide
SMILESCC(CC(N)=S)N(C)C(=O)c1csc(Br)c1
InChIInChI=1S/C10H13BrN2OS2/c1-6(3-9(12)15)13(2)10(14)7-4-8(11)16-5-7/h4-6H,3H2,1-2H3,(H2,12,15)
InChIKeyBKEZVEVFLAUIRJ-UHFFFAOYSA-N
XLogP2.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide
CID 107961729
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide
CID 114018352
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-1,3-thiazole-4-carboxamide
CID 63223055
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-methoxy-N-methylthiophene-2-carboxamide
CID 81121733
N-(4-amino-4-sulfanylidenebutan-2-yl)-4-(dimethylamino)-N-methylbenzamide
CID 63223051
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methyl-3-propoxybenzamide
CID 63223603
5-bromo-N-(3-bromobutyl)-N-methylthiophene-3-carboxamide
CID 107966303
N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
CID 55174721
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-(2-methoxyethyl)thiophene-3-carboxamide
CID 107961794
5-bromo-N,N-bis(3-methylbutyl)thiophene-3-carboxamide
CID 63525816
5-bromo-N-methyl-N-(2-methylbutan-2-yl)thiophene-3-carboxamide
CID 63958500
N-(1-bromopropan-2-yl)-5-iodo-N-methylthiophene-3-carboxamide
CID 104556113

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide (CID 107961791) is N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide is CC(CC(N)=S)N(C)C(=O)c1csc(Br)c1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide?
The InChIKey is BKEZVEVFLAUIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2OS2/c1-6(3-9(12)15)13(2)10(14)7-4-8(11)16-5-7/h4-6H,3H2,1-2H3,(H2,12,15).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide has a molecular weight of 321.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromo-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 107961791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).