4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane

C14H25N3O2S2 — CID 159481450

IUPAC4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane
SMILESC.CCCCCCSc1csc(NC(=O)NC)c1C(N)=O
InChIInChI=1S/C13H21N3O2S2.CH4/c1-3-4-5-6-7-19-9-8-20-12(10(9)11(14)17)16-13(18)15-2;/h8H,3-7H2,1-2H3,(H2,14,17)(H2,15,16,18);1H4
InChIKeyLXBBANIPZOPNJD-UHFFFAOYSA-N
MW331.51 g/mol
LogP3.91
Rot. Bonds8

About 4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane

4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane (PubChem CID 159481450) has the molecular formula C14H25N3O2S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane.

Molecular Properties

Compound Name4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane
PubChem CID159481450
Molecular FormulaC14H25N3O2S2
Molecular Weight331.51 g/mol
Exact Mass331.14
IUPAC Name4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane
SMILESC.CCCCCCSc1csc(NC(=O)NC)c1C(N)=O
InChIInChI=1S/C13H21N3O2S2.CH4/c1-3-4-5-6-7-19-9-8-20-12(10(9)11(14)17)16-13(18)15-2;/h8H,3-7H2,1-2H3,(H2,14,17)(H2,15,16,18);1H4
InChIKeyLXBBANIPZOPNJD-UHFFFAOYSA-N
XLogP3.91
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 122387808

Frequently Asked Questions

What is the IUPAC name of 4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane?
The IUPAC name of 4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane (CID 159481450) is 4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane.
What is the SMILES notation for 4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane?
The canonical SMILES for 4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane is C.CCCCCCSc1csc(NC(=O)NC)c1C(N)=O.
What is the InChIKey of 4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane?
The InChIKey is LXBBANIPZOPNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2.CH4/c1-3-4-5-6-7-19-9-8-20-12(10(9)11(14)17)16-13(18)15-2;/h8H,3-7H2,1-2H3,(H2,14,17)(H2,15,16,18);1H4.
What are the key properties of 4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane?
4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane has a molecular weight of 331.51 g/mol, XLogP of 3.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylsulfanyl-2-(methylcarbamoylamino)thiophene-3-carboxamide;methane is sourced from PubChem (CID 159481450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).