N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide

C21H28N4O3S — CID 9328186

IUPACN-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide
SMILESCCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H28N4O3S/c1-3-4-5-7-15(2)14-22-21(29)25-24-19(26)16-9-11-17(12-10-16)23-20(27)18-8-6-13-28-18/h6,8-13,15H,3-5,7,14H2,1-2H3,(H,23,27)(H,24,26)(H2,22,25,29)/t15-/m1/s1
InChIKeyVPVGTLUMDAINNI-OAHLLOKOSA-N
MW416.55 g/mol
LogP3.86
Rot. Bonds9

About N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide

N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide (PubChem CID 9328186) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide
PubChem CID9328186
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC NameN-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide
SMILESCCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc(NC(=O)c2ccco2)cc1
InChIInChI=1S/C21H28N4O3S/c1-3-4-5-7-15(2)14-22-21(29)25-24-19(26)16-9-11-17(12-10-16)23-20(27)18-8-6-13-28-18/h6,8-13,15H,3-5,7,14H2,1-2H3,(H,23,27)(H,24,26)(H2,22,25,29)/t15-/m1/s1
InChIKeyVPVGTLUMDAINNI-OAHLLOKOSA-N
XLogP3.86
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-methylheptyl]-3-[(4-methylsulfonylbenzoyl)amino]thiourea
CID 9328086
1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-[(2R)-2-methylheptyl]thiourea
CID 9327938
hexyl 4-(furan-2-carbonylamino)benzoate
CID 19170342
heptyl 4-(furan-2-carbonylamino)benzoate
CID 565794
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8993265
N-[4-(2-propylpentanoylamino)phenyl]furan-2-carboxamide
CID 804751
1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9272424
N-[4-[(furan-2-carbonylamino)carbamoyl]phenyl]acetamide
CID 6736260
N'-(4-hexylbenzoyl)furan-2-carbohydrazide
CID 6733621
N-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1114254
1-[(3,5-dichloro-4-methoxybenzoyl)amino]-3-[(2S)-2-methylheptyl]thiourea
CID 9328347
N-[4-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]furan-2-carboxamide
CID 27679094

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide (CID 9328186) is N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide is CCCCC[C@@H](C)CNC(=S)NNC(=O)c1ccc(NC(=O)c2ccco2)cc1.
What is the InChIKey of N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide?
The InChIKey is VPVGTLUMDAINNI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-3-4-5-7-15(2)14-22-21(29)25-24-19(26)16-9-11-17(12-10-16)23-20(27)18-8-6-13-28-18/h6,8-13,15H,3-5,7,14H2,1-2H3,(H,23,27)(H,24,26)(H2,22,25,29)/t15-/m1/s1.
What are the key properties of N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide?
N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide has a molecular weight of 416.55 g/mol, XLogP of 3.86, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(2R)-2-methylheptyl]carbamothioylamino]carbamoyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 9328186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).