1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea

C14H15N3O2S — CID 843847

IUPAC1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea
SMILESCc1occc1C(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C14H15N3O2S/c1-10-12(7-8-19-10)13(18)16-17-14(20)15-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,18)(H2,15,17,20)
InChIKeyKWFGFUZPLHFKBZ-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.90
Rot. Bonds3

About 1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea

1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea (PubChem CID 843847) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea
PubChem CID843847
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea
SMILESCc1occc1C(=O)NNC(=S)NCc1ccccc1
InChIInChI=1S/C14H15N3O2S/c1-10-12(7-8-19-10)13(18)16-17-14(20)15-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,18)(H2,15,17,20)
InChIKeyKWFGFUZPLHFKBZ-UHFFFAOYSA-N
XLogP1.90
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.90
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

N'-(2-fluorobenzoyl)-2-methyl-3-furohydrazide
CID 2223043
N-(4-chlorobenzyl)-2-(2-methyl-3-furoyl)hydrazinecarbothioamide
CID 970235
N-benzyl-2-methylfuran-3-carboxamide
CID 690372
2-(2-methyl-3-furoyl)-N-(2-methylphenyl)hydrazinecarbothioamide
CID 843896
N-butyl-2-(2-methyl-3-furoyl)hydrazinecarboxamide
CID 1747236
N-isobutyl-2-(2-methyl-3-furoyl)hydrazinecarbothioamide
CID 1767360
N-butyl-2-(2-methyl-3-furoyl)hydrazinecarbothioamide
CID 4081605
2-Furancarboxylic acid, 2-(((phenylmethyl)amino)thioxomethyl)hydrazide
CID 865908
4-Fluoro-benzoic acid N'-(2-methyl-furan-3-carbonyl)-hydrazide
CID 772287
2-methyl-N'-(phenylacetyl)-3-furohydrazide
CID 833135
2-(2-methyl-3-furoyl)-N-phenylhydrazinecarbothioamide
CID 877023
N-(3-methoxypropyl)-2-(2-methyl-3-furoyl)hydrazinecarbothioamide
CID 2208065

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The IUPAC name of 1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea (CID 843847) is 1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea is Cc1occc1C(=O)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
The InChIKey is KWFGFUZPLHFKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-10-12(7-8-19-10)13(18)16-17-14(20)15-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,16,18)(H2,15,17,20).
What are the key properties of 1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea?
1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea has a molecular weight of 289.36 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[(2-methylfuran-3-carbonyl)amino]thiourea is sourced from PubChem (CID 843847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).