1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea

C13H13N3O2S — CID 843888

IUPAC1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1ccco1
InChIInChI=1S/C13H13N3O2S/c1-9-5-2-3-6-10(9)14-13(19)16-15-12(17)11-7-4-8-18-11/h2-8H,1H3,(H,15,17)(H2,14,16,19)
InChIKeyXFKNUWJJOANKOY-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.22
Rot. Bonds2

About 1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea

1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea (PubChem CID 843888) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea
PubChem CID843888
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)NNC(=O)c1ccco1
InChIInChI=1S/C13H13N3O2S/c1-9-5-2-3-6-10(9)14-13(19)16-15-12(17)11-7-4-8-18-11/h2-8H,1H3,(H,15,17)(H2,14,16,19)
InChIKeyXFKNUWJJOANKOY-UHFFFAOYSA-N
XLogP2.22
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.22
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-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea (CID 843888) is 1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)NNC(=O)c1ccco1.
What is the InChIKey of 1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea?
The InChIKey is XFKNUWJJOANKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-5-2-3-6-10(9)14-13(19)16-15-12(17)11-7-4-8-18-11/h2-8H,1H3,(H,15,17)(H2,14,16,19).
What are the key properties of 1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea?
1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea has a molecular weight of 275.33 g/mol, XLogP of 2.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-carbonylamino)-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 843888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).