1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea

C19H19N3O2S — CID 2960652

IUPAC1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea
SMILESCOc1ccc(Nc2ccc(NC(=S)NCc3ccco3)cc2)cc1
InChIInChI=1S/C19H19N3O2S/c1-23-17-10-8-15(9-11-17)21-14-4-6-16(7-5-14)22-19(25)20-13-18-3-2-12-24-18/h2-12,21H,13H2,1H3,(H2,20,22,25)
InChIKeyRSSWAHJYFRJZNK-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.52
Rot. Bonds6

About 1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea

1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea (PubChem CID 2960652) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea
PubChem CID2960652
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea
SMILESCOc1ccc(Nc2ccc(NC(=S)NCc3ccco3)cc2)cc1
InChIInChI=1S/C19H19N3O2S/c1-23-17-10-8-15(9-11-17)21-14-4-6-16(7-5-14)22-19(25)20-13-18-3-2-12-24-18/h2-12,21H,13H2,1H3,(H2,20,22,25)
InChIKeyRSSWAHJYFRJZNK-UHFFFAOYSA-N
XLogP4.52
TPSA58.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(Furan-2-ylmethyl)-3-(2-methylphenyl)thiourea
CID 694026
1-Furfuryl-3-phenyl-2-thiourea
CID 689750
1-(Furan-2-ylmethyl)-3-[4-(sulfamoylamino)phenyl]urea
CID 71273628
5-(2-Furanylmethyl)tetrahydro-1-phenyl-1,3,5-triazine-2(1H)-thione
CID 754478
5-(2-Furylmethyl)-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 3546592
(E)-3-(furan-2-yl)-N-[(4-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 835019
N-(2-furylmethyl)-N-(4-methylbenzyl)-N'-(2-methylphenyl)thiourea
CID 4153840
1-Benzyl-1-[(5-methylfuran-2-yl)methyl]-3-(2-methylphenyl)thiourea
CID 4276668
1-[2-(Furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylthiourea
CID 4833332
1-(Furan-2-ylmethyl)-3-(2-methoxyphenyl)urea
CID 239709
N-[[4-(diethylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 739340
5-(Furan-2-ylmethyl)-1-(2-methylphenyl)-1,3,5-triazinane-2-thione
CID 751610

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea (CID 2960652) is 1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea is COc1ccc(Nc2ccc(NC(=S)NCc3ccco3)cc2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea?
The InChIKey is RSSWAHJYFRJZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-23-17-10-8-15(9-11-17)21-14-4-6-16(7-5-14)22-19(25)20-13-18-3-2-12-24-18/h2-12,21H,13H2,1H3,(H2,20,22,25).
What are the key properties of 1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea?
1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea has a molecular weight of 353.45 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[4-(4-methoxyanilino)phenyl]thiourea is sourced from PubChem (CID 2960652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).