1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea

C14H15N3O2S — CID 843862

IUPAC1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)c2ccco2)c1
InChIInChI=1S/C14H15N3O2S/c1-9-5-6-10(2)11(8-9)15-14(20)17-16-13(18)12-4-3-7-19-12/h3-8H,1-2H3,(H,16,18)(H2,15,17,20)
InChIKeyITJWWEHQWBUMGN-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.53
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea

1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea (PubChem CID 843862) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea
PubChem CID843862
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea
SMILESCc1ccc(C)c(NC(=S)NNC(=O)c2ccco2)c1
InChIInChI=1S/C14H15N3O2S/c1-9-5-6-10(2)11(8-9)15-14(20)17-16-13(18)12-4-3-7-19-12/h3-8H,1-2H3,(H,16,18)(H2,15,17,20)
InChIKeyITJWWEHQWBUMGN-UHFFFAOYSA-N
XLogP2.53
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.53
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-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea (CID 843862) is 1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea is Cc1ccc(C)c(NC(=S)NNC(=O)c2ccco2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea?
The InChIKey is ITJWWEHQWBUMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-9-5-6-10(2)11(8-9)15-14(20)17-16-13(18)12-4-3-7-19-12/h3-8H,1-2H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea?
1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea has a molecular weight of 289.36 g/mol, XLogP of 2.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(furan-2-carbonylamino)thiourea is sourced from PubChem (CID 843862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).