N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

C23H23N3O4S — CID 138391738

IUPACN-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCc1cc(C(=O)NNC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c(C)o1
InChIInChI=1S/C23H23N3O4S/c1-15-14-20(16(2)30-15)22(28)25-26-23(31)24-21(27)18-8-10-19(11-9-18)29-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H2,24,26,27,31)
InChIKeyKLOGLNHDLNWGKP-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.47
Rot. Bonds6

About N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide

N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 138391738) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID138391738
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC NameN-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCc1cc(C(=O)NNC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c(C)o1
InChIInChI=1S/C23H23N3O4S/c1-15-14-20(16(2)30-15)22(28)25-26-23(31)24-21(27)18-8-10-19(11-9-18)29-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H2,24,26,27,31)
InChIKeyKLOGLNHDLNWGKP-UHFFFAOYSA-N
XLogP3.47
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(1,2,4-oxadiazole-3-carbonylamino)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391754
3-(2-phenylethoxy)-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17134886
4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4956835
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
N-[[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 138391760
N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956820
N-[(4-acetamidophenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956797
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N-[[(4-phenylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 4939052
4-pentoxy-N-[[(4-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4936070
N'-benzoyl-2,5-dimethylfuran-3-carbohydrazide
CID 4808565

Frequently Asked Questions

What is the IUPAC name of N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 138391738) is N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is Cc1cc(C(=O)NNC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c(C)o1.
What is the InChIKey of N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is KLOGLNHDLNWGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-15-14-20(16(2)30-15)22(28)25-26-23(31)24-21(27)18-8-10-19(11-9-18)29-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,25,28)(H2,24,26,27,31).
What are the key properties of N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 437.52 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2,5-dimethylfuran-3-carbonyl)amino]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 138391738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).