N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide

C17H19N3O3S — CID 17199178

IUPACN-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccco2)c1
InChIInChI=1S/C17H19N3O3S/c1-3-11(2)18-15(21)12-6-4-7-13(10-12)19-17(24)20-16(22)14-8-5-9-23-14/h4-11H,3H2,1-2H3,(H,18,21)(H2,19,20,22,24)
InChIKeyZBHWCMFIOSYOHS-UHFFFAOYSA-N
MW345.42 g/mol
LogP2.93
Rot. Bonds5

About N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide

N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17199178) has the molecular formula C17H19N3O3S and a molecular weight of 345.42 g/mol. Its IUPAC name is N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17199178
Molecular FormulaC17H19N3O3S
Molecular Weight345.42 g/mol
Exact Mass345.11
IUPAC NameN-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide
SMILESCCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccco2)c1
InChIInChI=1S/C17H19N3O3S/c1-3-11(2)18-15(21)12-6-4-7-13(10-12)19-17(24)20-16(22)14-8-5-9-23-14/h4-11H,3H2,1-2H3,(H,18,21)(H2,19,20,22,24)
InChIKeyZBHWCMFIOSYOHS-UHFFFAOYSA-N
XLogP2.93
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.93
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

3-(acetylcarbamothioylamino)-N-butan-2-ylbenzamide
CID 17199205
N-butan-2-yl-3-(pentanoylcarbamothioylamino)benzamide
CID 17199208
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-fluorobenzamide
CID 17199235
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17199167
N-butan-2-yl-3-(hexanoylcarbamothioylamino)benzamide
CID 17199239
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17199186
N-butan-2-yl-3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17199234
N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]furan-2-carboxamide
CID 26167264
N-butan-2-yl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17199285
(2R)-2-[[3-(furan-2-carbonylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119363496
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17199247
N-[3-[[3-(2-ethoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169355

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide (CID 17199178) is N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide is CCC(C)NC(=O)c1cccc(NC(=S)NC(=O)c2ccco2)c1.
What is the InChIKey of N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is ZBHWCMFIOSYOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S/c1-3-11(2)18-15(21)12-6-4-7-13(10-12)19-17(24)20-16(22)14-8-5-9-23-14/h4-11H,3H2,1-2H3,(H,18,21)(H2,19,20,22,24).
What are the key properties of N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide?
N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 345.42 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17199178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).