N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide

C11H16N2O2S2 — CID 81121736

IUPACN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NC(C(N)=S)C(C)C)c1
InChIInChI=1S/C11H16N2O2S2/c1-6(2)9(10(12)16)13-11(14)8-4-7(15-3)5-17-8/h4-6,9H,1-3H3,(H2,12,16)(H,13,14)
InChIKeyIUNXUWCMBXAVQX-UHFFFAOYSA-N
MW272.40 g/mol
LogP1.80
Rot. Bonds5

About N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide

N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide (PubChem CID 81121736) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.40 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide
PubChem CID81121736
Molecular FormulaC11H16N2O2S2
Molecular Weight272.40 g/mol
Exact Mass272.07
IUPAC NameN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide
SMILESCOc1csc(C(=O)NC(C(N)=S)C(C)C)c1
InChIInChI=1S/C11H16N2O2S2/c1-6(2)9(10(12)16)13-11(14)8-4-7(15-3)5-17-8/h4-6,9H,1-3H3,(H2,12,16)(H,13,14)
InChIKeyIUNXUWCMBXAVQX-UHFFFAOYSA-N
XLogP1.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.40
LogP ≤ 51.80
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-(1-amino-3-methyl-1-oxopentan-2-yl)-4-methoxythiophene-2-carboxamide
CID 71865619
N-(1-iodo-3-methylbutan-2-yl)-4-methoxythiophene-2-carboxamide
CID 107860185
N-(4-hydroxybutan-2-yl)-4-methoxythiophene-2-carboxamide
CID 115283653
4-methoxy-N-(2-methylpropoxy)thiophene-2-carboxamide
CID 115410128
4-amino-2-[(4-methoxythiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 81117804
N-(2-hydroxypropyl)-4-methoxythiophene-2-carboxamide
CID 81121281
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide
CID 81122518
(2S)-2-[(4-methoxythiophene-2-carbonyl)amino]pentanoic acid
CID 107564238
N-(2-amino-3-hydroxybutyl)-4-methoxythiophene-2-carboxamide
CID 81119658
N-[(4-carbamothioylphenyl)methyl]-4-methoxythiophene-2-carboxamide
CID 81122140
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-methoxythiophene-2-carboxamide
CID 81124648
4-methoxy-N-[(1S)-1-(5-methyl-1,3-oxazol-2-yl)ethyl]thiophene-2-carboxamide
CID 97260854

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide (CID 81121736) is N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide is COc1csc(C(=O)NC(C(N)=S)C(C)C)c1.
What is the InChIKey of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide?
The InChIKey is IUNXUWCMBXAVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-6(2)9(10(12)16)13-11(14)8-4-7(15-3)5-17-8/h4-6,9H,1-3H3,(H2,12,16)(H,13,14).
What are the key properties of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide?
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide has a molecular weight of 272.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-4-methoxythiophene-2-carboxamide is sourced from PubChem (CID 81121736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).