1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea

C15H25N3OS2 — CID 9425746

IUPAC1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea
SMILESCCCc1sc(C(=O)NNC(=S)NC(C)(C)C)cc1CC
InChIInChI=1S/C15H25N3OS2/c1-6-8-11-10(7-2)9-12(21-11)13(19)17-18-14(20)16-15(3,4)5/h9H,6-8H2,1-5H3,(H,17,19)(H2,16,18,20)
InChIKeyUGXHHTXSBAYPPH-UHFFFAOYSA-N
MW327.52 g/mol
LogP3.17
Rot. Bonds4

About 1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea

1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea (PubChem CID 9425746) has the molecular formula C15H25N3OS2 and a molecular weight of 327.52 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea
PubChem CID9425746
Molecular FormulaC15H25N3OS2
Molecular Weight327.52 g/mol
Exact Mass327.14
IUPAC Name1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea
SMILESCCCc1sc(C(=O)NNC(=S)NC(C)(C)C)cc1CC
InChIInChI=1S/C15H25N3OS2/c1-6-8-11-10(7-2)9-12(21-11)13(19)17-18-14(20)16-15(3,4)5/h9H,6-8H2,1-5H3,(H,17,19)(H2,16,18,20)
InChIKeyUGXHHTXSBAYPPH-UHFFFAOYSA-N
XLogP3.17
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
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-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea (CID 9425746) is 1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea is CCCc1sc(C(=O)NNC(=S)NC(C)(C)C)cc1CC.
What is the InChIKey of 1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea?
The InChIKey is UGXHHTXSBAYPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS2/c1-6-8-11-10(7-2)9-12(21-11)13(19)17-18-14(20)16-15(3,4)5/h9H,6-8H2,1-5H3,(H,17,19)(H2,16,18,20).
What are the key properties of 1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea?
1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea has a molecular weight of 327.52 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(4-ethyl-5-propylthiophene-2-carbonyl)amino]thiourea is sourced from PubChem (CID 9425746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).