benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate

C20H17N3O3S — CID 137310004

IUPACbenzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate
SMILESO=C(N/N=C(/NC(=O)c1ccco1)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H17N3O3S/c24-18(16-10-5-2-6-11-16)22-23-20(21-19(25)17-12-7-13-26-17)27-14-15-8-3-1-4-9-15/h1-13H,14H2,(H,22,24)(H,21,23,25)
InChIKeyDGOXEHRDFYVNDQ-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.64
Rot. Bonds5

About benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate

benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate (PubChem CID 137310004) has the molecular formula C20H17N3O3S and a molecular weight of 379.44 g/mol. Its IUPAC name is benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate
PubChem CID137310004
Molecular FormulaC20H17N3O3S
Molecular Weight379.44 g/mol
Exact Mass379.10
IUPAC Namebenzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate
SMILESO=C(N/N=C(/NC(=O)c1ccco1)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C20H17N3O3S/c24-18(16-10-5-2-6-11-16)22-23-20(21-19(25)17-12-7-13-26-17)27-14-15-8-3-1-4-9-15/h1-13H,14H2,(H,22,24)(H,21,23,25)
InChIKeyDGOXEHRDFYVNDQ-UHFFFAOYSA-N
XLogP3.64
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(furan-2-yl)ethylideneamino]benzamide
CID 5396908
N-[(E)-[1-(furan-2-yl)-2-methylpropylidene]amino]benzamide
CID 134884255
N-(1-phenylpentylideneamino)furan-2-carboxamide
CID 4993294
N-[3-(N-benzamido-C-methylcarbonimidoyl)phenyl]furan-2-carboxamide
CID 4548216
N-[1-(4-phenylphenyl)ethylideneamino]furan-2-carboxamide
CID 761397
N-(diaminomethylideneamino)furan-2-carboxamide
CID 15761647
benzyl N-hydroxyfuran-2-carboximidothioate
CID 131873115
N-[(E)-1-(furan-2-yl)ethylideneamino]furan-2-carboxamide
CID 5339845
N-(ethylcarbamoyl)furan-2-carboxamide
CID 131178690
S-[2-(furan-2-carbonylamino)-2-oxoethyl] ethanethioate
CID 23347862
(2-benzamido-2-oxoethyl) furan-2-carboxylate
CID 7486704
N-[2-[(4-phenylbenzoyl)amino]ethyl]furan-2-carboxamide
CID 30797782

Frequently Asked Questions

What is the IUPAC name of benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate?
The IUPAC name of benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate (CID 137310004) is benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate.
What is the SMILES notation for benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate?
The canonical SMILES for benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate is O=C(N/N=C(/NC(=O)c1ccco1)SCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate?
The InChIKey is DGOXEHRDFYVNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3S/c24-18(16-10-5-2-6-11-16)22-23-20(21-19(25)17-12-7-13-26-17)27-14-15-8-3-1-4-9-15/h1-13H,14H2,(H,22,24)(H,21,23,25).
What are the key properties of benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate?
benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate has a molecular weight of 379.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-benzamido-N-(furan-2-carbonyl)carbamimidothioate is sourced from PubChem (CID 137310004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).