N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide

C9H10Br2N2OS2 — CID 107961668

IUPACN-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide
SMILESCN(CCC(N)=S)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C9H10Br2N2OS2/c1-13(3-2-7(12)15)9(14)5-4-6(10)16-8(5)11/h4H,2-3H2,1H3,(H2,12,15)
InChIKeyXKQPUTNVMSSKSQ-UHFFFAOYSA-N
MW386.13 g/mol
LogP3.02
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide (PubChem CID 107961668) has the molecular formula C9H10Br2N2OS2 and a molecular weight of 386.13 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide
PubChem CID107961668
Molecular FormulaC9H10Br2N2OS2
Molecular Weight386.13 g/mol
Exact Mass383.86
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide
SMILESCN(CCC(N)=S)C(=O)c1cc(Br)sc1Br
InChIInChI=1S/C9H10Br2N2OS2/c1-13(3-2-7(12)15)9(14)5-4-6(10)16-8(5)11/h4H,2-3H2,1H3,(H2,12,15)
InChIKeyXKQPUTNVMSSKSQ-UHFFFAOYSA-N
XLogP3.02
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.13
LogP ≤ 53.02
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

2,5-dibromo-N-[3-(dimethylamino)propyl]-N-methylthiophene-3-carboxamide
CID 103918751
N-(2-amino-2-sulfanylideneethyl)-2,5-dibromo-N-propylthiophene-3-carboxamide
CID 114021243
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-methylbenzamide
CID 43805487
2,5-dibromo-N-[(3-carbamothioylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 107961783
2,5-dibromo-N-(2-chloropropyl)-N-methylthiophene-3-carboxamide
CID 107965873
N-(3-amino-3-sulfanylidenepropyl)-2-bromo-N,3-dimethylbenzamide
CID 107982240
N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
CID 107722045
2,5-dibromo-N-(2-carbamothioylphenyl)-N-methylthiophene-3-carboxamide
CID 107961851
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide
CID 107332817
N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide
CID 79694120
2,5-dibromo-N-methyl-N-[(4-methylphenyl)methyl]thiophene-3-carboxamide
CID 113237231
2,5-dibromo-N,N-diethylthiophene-3-carboxamide
CID 103672324

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide (CID 107961668) is N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide is CN(CCC(N)=S)C(=O)c1cc(Br)sc1Br.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide?
The InChIKey is XKQPUTNVMSSKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2N2OS2/c1-13(3-2-7(12)15)9(14)5-4-6(10)16-8(5)11/h4H,2-3H2,1H3,(H2,12,15).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide has a molecular weight of 386.13 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 107961668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).