N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide

C18H13F2N3O2S — CID 53488888

IUPACN-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1)c1ccco1
InChIInChI=1S/C18H13F2N3O2S/c19-11-8-12(20)10-15(9-11)23-18(26)22-14-5-3-13(4-6-14)21-17(24)16-2-1-7-25-16/h1-10H,(H,21,24)(H2,22,23,26)
InChIKeyDANUNXDBXJKUDQ-UHFFFAOYSA-N
MW373.38 g/mol
LogP4.62
Rot. Bonds4

About N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide

N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide (PubChem CID 53488888) has the molecular formula C18H13F2N3O2S and a molecular weight of 373.38 g/mol. Its IUPAC name is N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
PubChem CID53488888
Molecular FormulaC18H13F2N3O2S
Molecular Weight373.38 g/mol
Exact Mass373.07
IUPAC NameN-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1)c1ccco1
InChIInChI=1S/C18H13F2N3O2S/c19-11-8-12(20)10-15(9-11)23-18(26)22-14-5-3-13(4-6-14)21-17(24)16-2-1-7-25-16/h1-10H,(H,21,24)(H2,22,23,26)
InChIKeyDANUNXDBXJKUDQ-UHFFFAOYSA-N
XLogP4.62
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)furan-2-carboxamide
CID 531893
N-(3-amino-5-fluorophenyl)furan-2-carboxamide
CID 107333848
N-[4-[(3,5-dimethoxyphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57305477
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
N-[4-[(2-fluoro-5-methylphenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53364827
N-[4-[(2-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57081310
N-[4-[[3-bromo-4-(trifluoromethyl)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 141024677
N-[4-[(4-amino-3-chlorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 57105287
N-[4-[[3-chloro-5-(dimethylamino)phenyl]carbamothioylamino]phenyl]furan-2-carboxamide
CID 57243648
N-(3-fluoro-5-nitrophenyl)furan-2-carboxamide
CID 107335365
N-[4-(methylamino)phenyl]furan-2-carboxamide
CID 63091259
[4-(furan-2-carbonylamino)phenyl]carbamic acid
CID 18543126

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide (CID 53488888) is N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide is O=C(Nc1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1)c1ccco1.
What is the InChIKey of N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
The InChIKey is DANUNXDBXJKUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2N3O2S/c19-11-8-12(20)10-15(9-11)23-18(26)22-14-5-3-13(4-6-14)21-17(24)16-2-1-7-25-16/h1-10H,(H,21,24)(H2,22,23,26).
What are the key properties of N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide?
N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide has a molecular weight of 373.38 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 53488888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).