N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide

C15H17IN2OS — CID 78949482

IUPACN-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1csc(I)c1
InChIInChI=1S/C15H17IN2OS/c1-17(2)13-6-4-11(5-7-13)9-18(3)15(19)12-8-14(16)20-10-12/h4-8,10H,9H2,1-3H3
InChIKeyXVPIQPCVZJFKPN-UHFFFAOYSA-N
MW400.29 g/mol
LogP3.69
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide (PubChem CID 78949482) has the molecular formula C15H17IN2OS and a molecular weight of 400.29 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide
PubChem CID78949482
Molecular FormulaC15H17IN2OS
Molecular Weight400.29 g/mol
Exact Mass400.01
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)c1csc(I)c1
InChIInChI=1S/C15H17IN2OS/c1-17(2)13-6-4-11(5-7-13)9-18(3)15(19)12-8-14(16)20-10-12/h4-8,10H,9H2,1-3H3
InChIKeyXVPIQPCVZJFKPN-UHFFFAOYSA-N
XLogP3.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(4-bromophenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735624
N-[(2,3-dichlorophenyl)methyl]-5-iodo-N-methylthiophene-3-carboxamide
CID 79692774
N-(2-hydroxy-2-methylpropyl)-5-iodo-N-methylthiophene-3-carboxamide
CID 79601816
N-[[4-(dimethylamino)phenyl]methyl]-N,5-dimethylthiophene-2-carboxamide
CID 78800736
5-iodo-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 78948437
2-bromo-N-[[4-(dimethylamino)phenyl]methyl]-N-methylpyridine-4-carboxamide
CID 103752068
N-[(2-chloro-6-fluorophenyl)methyl]-5-iodo-N-methylthiophene-3-carboxamide
CID 78949110
5-bromo-N-[(4-carbamoylphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 38362636
5-iodo-N,N-dipropylthiophene-3-carboxamide
CID 78948915
N-[(4-chlorophenyl)methyl]-3-(dimethylamino)-N-methylbenzamide
CID 78768490
4-(dimethylamino)-N-methyl-N-(naphthalen-2-ylmethyl)benzamide
CID 27848229
5-iodo-N-methyl-N-[[5-(2-methylcyclopropyl)furan-2-yl]methyl]thiophene-3-carboxamide
CID 78949487

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide (CID 78949482) is N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide is CN(Cc1ccc(N(C)C)cc1)C(=O)c1csc(I)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide?
The InChIKey is XVPIQPCVZJFKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2OS/c1-17(2)13-6-4-11(5-7-13)9-18(3)15(19)12-8-14(16)20-10-12/h4-8,10H,9H2,1-3H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide has a molecular weight of 400.29 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-5-iodo-N-methylthiophene-3-carboxamide is sourced from PubChem (CID 78949482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).