1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea

C13H22N2OS — CID 115595476

IUPAC1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)c1cc(C)oc1C
InChIInChI=1S/C13H22N2OS/c1-5-6-7-14-13(17)15-10(3)12-8-9(2)16-11(12)4/h8,10H,5-7H2,1-4H3,(H2,14,15,17)
InChIKeyXRNUIRUKYRJDNU-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.22
Rot. Bonds5

About 1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea

1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea (PubChem CID 115595476) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea
PubChem CID115595476
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea
SMILESCCCCNC(=S)NC(C)c1cc(C)oc1C
InChIInChI=1S/C13H22N2OS/c1-5-6-7-14-13(17)15-10(3)12-8-9(2)16-11(12)4/h8,10H,5-7H2,1-4H3,(H2,14,15,17)
InChIKeyXRNUIRUKYRJDNU-UHFFFAOYSA-N
XLogP3.22
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675256
1-butyl-3-[1-(2-fluorophenyl)ethyl]thiourea
CID 115570634
1-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-ethylguanidine
CID 62361367
1-[(1S)-1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 8677045
1-[1-(4-bromophenyl)ethyl]-3-butylthiourea
CID 78751867
2-[1-(2,5-dimethylfuran-3-yl)ethylamino]propane-1,3-diol
CID 65312937
1-butyl-3-[1-(3-chlorophenyl)ethyl]thiourea
CID 113218383
1-(2,5-dimethylfuran-3-yl)pentan-1-ol
CID 115783226
1-butyl-3-[(1R)-1-(4-phenylphenyl)ethyl]thiourea
CID 7943701
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-2-sulfanylpropanamide
CID 107027131
4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butan-2-ol
CID 64913851
1-butyl-3-(1-pyridin-2-ylethyl)thiourea
CID 115570554

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea?
The IUPAC name of 1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea (CID 115595476) is 1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea?
The canonical SMILES for 1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea is CCCCNC(=S)NC(C)c1cc(C)oc1C.
What is the InChIKey of 1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea?
The InChIKey is XRNUIRUKYRJDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-5-6-7-14-13(17)15-10(3)12-8-9(2)16-11(12)4/h8,10H,5-7H2,1-4H3,(H2,14,15,17).
What are the key properties of 1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea?
1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea has a molecular weight of 254.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(2,5-dimethylfuran-3-yl)ethyl]thiourea is sourced from PubChem (CID 115595476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).