1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea

C12H19N3OS2 — CID 4129448

IUPAC1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1csc(CC)c1
InChIInChI=1S/C12H19N3OS2/c1-3-5-6-13-12(17)15-14-11(16)9-7-10(4-2)18-8-9/h7-8H,3-6H2,1-2H3,(H,14,16)(H2,13,15,17)
InChIKeySGDVKYIUXRGZPE-UHFFFAOYSA-N
MW285.44 g/mol
LogP2.22
Rot. Bonds5

About 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea

1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea (PubChem CID 4129448) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea
PubChem CID4129448
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1csc(CC)c1
InChIInChI=1S/C12H19N3OS2/c1-3-5-6-13-12(17)15-14-11(16)9-7-10(4-2)18-8-9/h7-8H,3-6H2,1-2H3,(H,14,16)(H2,13,15,17)
InChIKeySGDVKYIUXRGZPE-UHFFFAOYSA-N
XLogP2.22
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea (CID 4129448) is 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea is CCCCNC(=S)NNC(=O)c1csc(CC)c1.
What is the InChIKey of 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is SGDVKYIUXRGZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-3-5-6-13-12(17)15-14-11(16)9-7-10(4-2)18-8-9/h7-8H,3-6H2,1-2H3,(H,14,16)(H2,13,15,17).
What are the key properties of 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea?
1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 285.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(5-ethylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 4129448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).