N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide

C14H14N2O2S2 — CID 81122140

IUPACN-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NCc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C14H14N2O2S2/c1-18-11-6-12(20-8-11)14(17)16-7-9-2-4-10(5-3-9)13(15)19/h2-6,8H,7H2,1H3,(H2,15,19)(H,16,17)
InChIKeyOHSXHPKJWGSRHK-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.32
Rot. Bonds5

About N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide

N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide (PubChem CID 81122140) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide
PubChem CID81122140
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NCc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C14H14N2O2S2/c1-18-11-6-12(20-8-11)14(17)16-7-9-2-4-10(5-3-9)13(15)19/h2-6,8H,7H2,1H3,(H2,15,19)(H,16,17)
InChIKeyOHSXHPKJWGSRHK-UHFFFAOYSA-N
XLogP2.32
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(chloromethyl)phenyl]methyl]-4-methoxythiophene-2-carboxamide
CID 107233415
N-[[3-(hydroxymethyl)phenyl]methyl]-4-methoxythiophene-2-carboxamide
CID 79465874
N-[2-(4-aminophenyl)ethyl]-4-methoxythiophene-2-carboxamide
CID 81117472
4-methoxy-N-[2-(methylamino)ethyl]thiophene-2-carboxamide
CID 81122879
N-[(4-carbamothioylphenyl)methyl]-2-methoxyacetamide
CID 62309444
N-(3-amino-3-hydroxyiminopropyl)-4-methoxythiophene-2-carboxamide
CID 81124953
N-(2-aminobutyl)-4-methoxythiophene-2-carboxamide
CID 81118589
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide
CID 81122518
N-[4-(2-amino-2-sulfanylideneethoxy)phenyl]-4-methoxythiophene-2-carboxamide
CID 81121383
ethyl N-[(4-carbamothioylphenyl)methyl]carbamate
CID 62311623
N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
N-(4-hydroxybutyl)-4-methoxythiophene-2-carboxamide
CID 106843518

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide (CID 81122140) is N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide is COc1csc(C(=O)NCc2ccc(C(N)=S)cc2)c1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide?
The InChIKey is OHSXHPKJWGSRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-18-11-6-12(20-8-11)14(17)16-7-9-2-4-10(5-3-9)13(15)19/h2-6,8H,7H2,1H3,(H2,15,19)(H,16,17).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide?
N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide has a molecular weight of 306.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide is sourced from PubChem (CID 81122140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).