1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

C13H21N3OS2 — CID 5061369

IUPAC1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1csc(C(C)C)c1
InChIInChI=1S/C13H21N3OS2/c1-4-5-6-14-13(18)16-15-12(17)10-7-11(9(2)3)19-8-10/h7-9H,4-6H2,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyNSAJSIBOZIQZFR-UHFFFAOYSA-N
MW299.47 g/mol
LogP2.78
Rot. Bonds5

About 1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea

1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea (PubChem CID 5061369) has the molecular formula C13H21N3OS2 and a molecular weight of 299.47 g/mol. Its IUPAC name is 1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
PubChem CID5061369
Molecular FormulaC13H21N3OS2
Molecular Weight299.47 g/mol
Exact Mass299.11
IUPAC Name1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1csc(C(C)C)c1
InChIInChI=1S/C13H21N3OS2/c1-4-5-6-14-13(18)16-15-12(17)10-7-11(9(2)3)19-8-10/h7-9H,4-6H2,1-3H3,(H,15,17)(H2,14,16,18)
InChIKeyNSAJSIBOZIQZFR-UHFFFAOYSA-N
XLogP2.78
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.47
LogP ≤ 52.78
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-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea (CID 5061369) is 1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea is CCCCNC(=S)NNC(=O)c1csc(C(C)C)c1.
What is the InChIKey of 1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is NSAJSIBOZIQZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS2/c1-4-5-6-14-13(18)16-15-12(17)10-7-11(9(2)3)19-8-10/h7-9H,4-6H2,1-3H3,(H,15,17)(H2,14,16,18).
What are the key properties of 1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea?
1-butyl-3-[(5-propan-2-ylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 299.47 g/mol, XLogP of 2.78, 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-propan-2-ylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 5061369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).