1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea

C13H21N3OS2 — CID 21157277

IUPAC1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
SMILESCCCCN(NC(=O)c1csc(C)c1CC)C(N)=S
InChIInChI=1S/C13H21N3OS2/c1-4-6-7-16(13(14)18)15-12(17)11-8-19-9(3)10(11)5-2/h8H,4-7H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyKCHRJHLVAATGLA-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.61
Rot. Bonds5

About 1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea

1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea (PubChem CID 21157277) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
PubChem CID21157277
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea
SMILESCCCCN(NC(=O)c1csc(C)c1CC)C(N)=S
InChIInChI=1S/C13H21N3OS2/c1-4-6-7-16(13(14)18)15-12(17)11-8-19-9(3)10(11)5-2/h8H,4-7H2,1-3H3,(H2,14,18)(H,15,17)
InChIKeyKCHRJHLVAATGLA-UHFFFAOYSA-N
XLogP2.61
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea (CID 21157277) is 1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea is CCCCN(NC(=O)c1csc(C)c1CC)C(N)=S.
What is the InChIKey of 1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is KCHRJHLVAATGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-4-6-7-16(13(14)18)15-12(17)11-8-19-9(3)10(11)5-2/h8H,4-7H2,1-3H3,(H2,14,18)(H,15,17).
What are the key properties of 1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea?
1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 299.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(4-ethyl-5-methylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 21157277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).