N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide

C24H27N3O3S — CID 3606991

IUPACN-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C24H27N3O3S/c28-21(14-24-11-15-7-16(12-24)9-17(8-15)13-24)27-23(31)26-19-4-1-3-18(10-19)25-22(29)20-5-2-6-30-20/h1-6,10,15-17H,7-9,11-14H2,(H,25,29)(H2,26,27,28,31)
InChIKeyUDPHALHLQLCVFW-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.95
Rot. Bonds5

About N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide

N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 3606991) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID3606991
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC NameN-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1
InChIInChI=1S/C24H27N3O3S/c28-21(14-24-11-15-7-16(12-24)9-17(8-15)13-24)27-23(31)26-19-4-1-3-18(10-19)25-22(29)20-5-2-6-30-20/h1-6,10,15-17H,7-9,11-14H2,(H,25,29)(H2,26,27,28,31)
InChIKeyUDPHALHLQLCVFW-UHFFFAOYSA-N
XLogP4.95
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.95
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

N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide
CID 3579640
2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 17116254
2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
CID 2945373
2-phenylethyl 4-[[3-(furan-2-carbonylamino)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26169286
N-[3-[(4-bromobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 1341400
2-(1-adamantyl)-N-(3-ethylphenyl)acetamide
CID 7935228
2-(1-adamantyl)-N-(anilinocarbamothioyl)acetamide
CID 3988749
N-[3-[[2-(diethylamino)acetyl]amino]phenyl]furan-2-carboxamide
CID 54813683
N-[(E)-1-(1-adamantyl)propan-2-ylideneamino]furan-2-carboxamide
CID 18274046
N-[3-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 3495265
N-[4-[2-(1-adamantyl)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 26285211
N-[3-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 26169334

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide (CID 3606991) is N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide is O=C(CC12CC3CC(CC(C3)C1)C2)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1.
What is the InChIKey of N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is UDPHALHLQLCVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c28-21(14-24-11-15-7-16(12-24)9-17(8-15)13-24)27-23(31)26-19-4-1-3-18(10-19)25-22(29)20-5-2-6-30-20/h1-6,10,15-17H,7-9,11-14H2,(H,25,29)(H2,26,27,28,31).
What are the key properties of N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide?
N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 4.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 3606991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).