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

C13H13N3O2S — CID 844572

IUPAC1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccco2)c1
InChIInChI=1S/C13H13N3O2S/c1-9-4-2-5-10(8-9)14-13(19)16-15-12(17)11-6-3-7-18-11/h2-8H,1H3,(H,15,17)(H2,14,16,19)
InChIKeySDNXXGICTKOJSY-UHFFFAOYSA-N
MW275.33 g/mol
LogP2.22
Rot. Bonds2

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

1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea (PubChem CID 844572) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea
PubChem CID844572
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NNC(=O)c2ccco2)c1
InChIInChI=1S/C13H13N3O2S/c1-9-4-2-5-10(8-9)14-13(19)16-15-12(17)11-6-3-7-18-11/h2-8H,1H3,(H,15,17)(H2,14,16,19)
InChIKeySDNXXGICTKOJSY-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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Related Compounds

2-(2-Furoyl)-N-phenylhydrazinecarbothioamide
CID 736799
2-(2-furoyl)-N-(2-methylphenyl)hydrazinecarbothioamide
CID 843888
Furan-2-carboxylic acid [2,2,2-trichloro-1-(3-m-tolyl-thioureido)-ethyl]-amide
CID 3094957
N-(2,4-dimethoxyphenyl)-2-(furan-2-ylcarbonyl)hydrazinecarbothioamide
CID 970568
1-(2,4-Difluorophenyl)-3-(furan-2-carbonylamino)thiourea
CID 978078
N-{[(2-furylcarbonylamino)amino]thioxomethyl}benzamide
CID 2729195
2-(2-methyl-3-furoyl)-N-(2-methylphenyl)hydrazinecarbothioamide
CID 843896
1-[[(5-Bromo-2-furanyl)-oxomethyl]amino]-3-(2,5-dimethylphenyl)thiourea
CID 998878
2-(5-bromo-2-furoyl)-N-(3-methylphenyl)hydrazinecarbothioamide
CID 1001235
N-({2-[(2-methylphenoxy)acetyl]hydrazino}carbothioyl)-2-furamide
CID 1788577
N-({2-[4-(benzoylamino)benzoyl]hydrazino}carbonothioyl)-2-furamide
CID 2205039
N-({2-[4-(isobutyrylamino)benzoyl]hydrazino}carbonothioyl)-2-furamide
CID 2712518

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea (CID 844572) is 1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NNC(=O)c2ccco2)c1.
What is the InChIKey of 1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea?
The InChIKey is SDNXXGICTKOJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-4-2-5-10(8-9)14-13(19)16-15-12(17)11-6-3-7-18-11/h2-8H,1H3,(H,15,17)(H2,14,16,19).
What are the key properties of 1-(furan-2-carbonylamino)-3-(3-methylphenyl)thiourea?
1-(furan-2-carbonylamino)-3-(3-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-(3-methylphenyl)thiourea is sourced from PubChem (CID 844572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).