N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide

C9H11IN2OS2 — CID 79694120

IUPACN-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide
SMILESCN(CCC(N)=S)C(=O)c1csc(I)c1
InChIInChI=1S/C9H11IN2OS2/c1-12(3-2-8(11)14)9(13)6-4-7(10)15-5-6/h4-5H,2-3H2,1H3,(H2,11,14)
InChIKeyJWMVFPDVAGGEDO-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.10
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide (PubChem CID 79694120) has the molecular formula C9H11IN2OS2 and a molecular weight of 354.24 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide
PubChem CID79694120
Molecular FormulaC9H11IN2OS2
Molecular Weight354.24 g/mol
Exact Mass353.94
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide
SMILESCN(CCC(N)=S)C(=O)c1csc(I)c1
InChIInChI=1S/C9H11IN2OS2/c1-12(3-2-8(11)14)9(13)6-4-7(10)15-5-6/h4-5H,2-3H2,1H3,(H2,11,14)
InChIKeyJWMVFPDVAGGEDO-UHFFFAOYSA-N
XLogP2.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-5-iodo-N-methylthiophene-3-carboxamide
CID 81482711
N-(2-hydroxy-2-methylpropyl)-5-iodo-N-methylthiophene-3-carboxamide
CID 79601816
N-(3-amino-3-sulfanylidenepropyl)-3,4,5-trifluoro-N-methylbenzamide
CID 63186023
methyl 3-[(5-iodothiophene-3-carbonyl)-methylamino]-2-methylpropanoate
CID 78950585
5-iodo-N,N-dipropylthiophene-3-carboxamide
CID 78948915
N-(3-amino-3-sulfanylidenepropyl)-2,5-dibromo-N-methylthiophene-3-carboxamide
CID 107961668
N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide
CID 78949482
N-tert-butyl-5-iodo-N-methylthiophene-3-carboxamide
CID 131019852
N-(3-amino-3-sulfanylidenepropyl)-2,4-dihydroxy-N-methylbenzamide
CID 107722045
N-(3-amino-3-sulfanylidenepropyl)-5-bromo-N-ethylthiophene-3-carboxamide
CID 107961729
N-(3-amino-3-sulfanylidenepropyl)-N,1-dimethyl-2-oxopyridine-4-carboxamide
CID 114039702
N-(1-bromopropan-2-yl)-5-iodo-N-methylthiophene-3-carboxamide
CID 104556113

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide (CID 79694120) is N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide is CN(CCC(N)=S)C(=O)c1csc(I)c1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide?
The InChIKey is JWMVFPDVAGGEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11IN2OS2/c1-12(3-2-8(11)14)9(13)6-4-7(10)15-5-6/h4-5H,2-3H2,1H3,(H2,11,14).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-5-iodo-N-methylthiophene-3-carboxamide has a molecular weight of 354.24 g/mol, XLogP of 2.10, 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)-5-iodo-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 79694120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).