N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide

C13H20N2OS2 — CID 65238698

IUPACN-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide
SMILESCCC(CC)(NC(=O)c1cc(C)c(C)s1)C(N)=S
InChIInChI=1S/C13H20N2OS2/c1-5-13(6-2,12(14)17)15-11(16)10-7-8(3)9(4)18-10/h7H,5-6H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyFONGGRBTIJGKOF-UHFFFAOYSA-N
MW284.45 g/mol
LogP2.94
Rot. Bonds5

About N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide

N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide (PubChem CID 65238698) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide
PubChem CID65238698
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC NameN-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide
SMILESCCC(CC)(NC(=O)c1cc(C)c(C)s1)C(N)=S
InChIInChI=1S/C13H20N2OS2/c1-5-13(6-2,12(14)17)15-11(16)10-7-8(3)9(4)18-10/h7H,5-6H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyFONGGRBTIJGKOF-UHFFFAOYSA-N
XLogP2.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxy-2-methylbutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 64556214
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792186
N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 62401997
N-(1-amino-1-sulfanylidenepentan-3-yl)-4,5-dimethylthiophene-2-carboxamide
CID 65239054
N-(4-amino-4-sulfanylidenebutyl)-4,5-dimethylthiophene-2-carboxamide
CID 65239005
N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide
CID 61121189
N-(2-hydroxy-2-methylbutyl)-4,5-dimethylthiophene-2-carboxamide
CID 65112566
N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide
CID 61120193
N-(1-chlorobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 114294744
N-(5-carbamothioyl-2-methylphenyl)-4,5-dimethylthiophene-2-carboxamide
CID 65238953
N-(3-carbamothioylpentan-3-yl)-4-iodobenzamide
CID 61119230
(2R)-4-amino-2-[(4,5-dimethylthiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821349

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide (CID 65238698) is N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide is CCC(CC)(NC(=O)c1cc(C)c(C)s1)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is FONGGRBTIJGKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-5-13(6-2,12(14)17)15-11(16)10-7-8(3)9(4)18-10/h7H,5-6H2,1-4H3,(H2,14,17)(H,15,16).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide?
N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 284.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 65238698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).