1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea

C12H12ClN3OS — CID 8656042

IUPAC1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)NNc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3OS/c13-9-3-5-10(6-4-9)15-16-12(18)14-8-11-2-1-7-17-11/h1-7,15H,8H2,(H2,14,16,18)
InChIKeyGSUIPZQAFKQKGF-UHFFFAOYSA-N
MW281.77 g/mol
LogP2.92
Rot. Bonds4

About 1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea

1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea (PubChem CID 8656042) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea
PubChem CID8656042
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)NNc1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN3OS/c13-9-3-5-10(6-4-9)15-16-12(18)14-8-11-2-1-7-17-11/h1-7,15H,8H2,(H2,14,16,18)
InChIKeyGSUIPZQAFKQKGF-UHFFFAOYSA-N
XLogP2.92
TPSA49.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 52.92
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

1-(4-fluoroanilino)-3-(furan-2-ylmethyl)thiourea
CID 8669178
1-(furan-2-ylmethyl)-3-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619132
1-[2-[(4-chlorophenyl)sulfamoyl]-4-nitroanilino]-3-(furan-2-ylmethyl)thiourea
CID 4831666
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8618168
1-(4-chlorophenyl)-N-(furan-2-ylmethyl)ethenamine;hydroiodide
CID 2806953
1-[(4-chlorophenyl)methyl]-3-(furan-2-ylmethyl)-1-methylthiourea
CID 8786011
(E)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-3-hydroxy-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982805
1-cyclopentyl-3-(furan-2-ylmethylcarbamothioylamino)thiourea
CID 8789325
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
N-(3-chloro-4-fluorophenyl)-2-(furan-2-ylmethylamino)-2-sulfanylideneacetamide
CID 670594
1-(3,3-dimethylbutan-2-yl)-3-(furan-2-ylmethyl)thiourea
CID 17277646
(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2140288

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea (CID 8656042) is 1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)NNc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea?
The InChIKey is GSUIPZQAFKQKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c13-9-3-5-10(6-4-9)15-16-12(18)14-8-11-2-1-7-17-11/h1-7,15H,8H2,(H2,14,16,18).
What are the key properties of 1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea?
1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea has a molecular weight of 281.77 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 8656042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).