N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide

C25H29N3O3S — CID 3579640

IUPACN-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1ccco1
InChIInChI=1S/C25H29N3O3S/c1-15-7-19(4-5-20(15)27-23(30)21-3-2-6-31-21)26-24(32)28-22(29)14-25-11-16-8-17(12-25)10-18(9-16)13-25/h2-7,16-18H,8-14H2,1H3,(H,27,30)(H2,26,28,29,32)
InChIKeySMRNVNDOUFGNPK-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.26
Rot. Bonds5

About N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide

N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide (PubChem CID 3579640) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide
PubChem CID3579640
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide
SMILESCc1cc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1ccco1
InChIInChI=1S/C25H29N3O3S/c1-15-7-19(4-5-20(15)27-23(30)21-3-2-6-31-21)26-24(32)28-22(29)14-25-11-16-8-17(12-25)10-18(9-16)13-25/h2-7,16-18H,8-14H2,1H3,(H,27,30)(H2,26,28,29,32)
InChIKeySMRNVNDOUFGNPK-UHFFFAOYSA-N
XLogP5.26
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.26
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-[3-[[2-(1-adamantyl)acetyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 3606991
2-(1-adamantyl)-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]acetamide
CID 17116254
N-[4-(3-chloropropanoylamino)-2-methylphenyl]furan-2-carboxamide
CID 4221258
N-[2-methyl-4-(methylamino)phenyl]furan-2-carboxamide
CID 91677831
N-[4-(3-aminobutanoylamino)-2-methylphenyl]furan-2-carboxamide
CID 119743182
2-(1-adamantyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)acetamide
CID 2945373
N-[4-(4-aminobutanoylamino)-2-methylphenyl]furan-2-carboxamide;hydrochloride
CID 119300225
N-[4-[[2-(4-ethylpiperazin-1-yl)acetyl]amino]-2-methylphenyl]furan-2-carboxamide
CID 131924223
N-[4-(cyclopentylcarbamoylamino)-2-methylphenyl]furan-2-carboxamide
CID 47069326
N-[2-methyl-4-[(1-phenylcyclopentanecarbonyl)amino]phenyl]furan-2-carboxamide
CID 28624250
N-[2-methyl-4-[(3-methylthiophene-2-carbonyl)amino]phenyl]furan-2-carboxamide
CID 122132677
N-[(E)-1-(1-adamantyl)propan-2-ylideneamino]furan-2-carboxamide
CID 18274046

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide (CID 3579640) is N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide is Cc1cc(NC(=S)NC(=O)CC23CC4CC(CC(C4)C2)C3)ccc1NC(=O)c1ccco1.
What is the InChIKey of N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide?
The InChIKey is SMRNVNDOUFGNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-15-7-19(4-5-20(15)27-23(30)21-3-2-6-31-21)26-24(32)28-22(29)14-25-11-16-8-17(12-25)10-18(9-16)13-25/h2-7,16-18H,8-14H2,1H3,(H,27,30)(H2,26,28,29,32).
What are the key properties of N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide?
N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide has a molecular weight of 451.59 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1-adamantyl)acetyl]carbamothioylamino]-2-methylphenyl]furan-2-carboxamide is sourced from PubChem (CID 3579640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).