N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide

C21H17N3O3S — CID 1299422

IUPACN-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccco4)ccc3o2)cc1C
InChIInChI=1S/C21H17N3O3S/c1-12-5-6-14(10-13(12)2)20-23-16-11-15(7-8-17(16)27-20)22-21(28)24-19(25)18-4-3-9-26-18/h3-11H,1-2H3,(H2,22,24,25,28)
InChIKeyQEOJHDZRKGXNMN-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.83
Rot. Bonds3

About N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide

N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide (PubChem CID 1299422) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
PubChem CID1299422
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC NameN-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
SMILESCc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccco4)ccc3o2)cc1C
InChIInChI=1S/C21H17N3O3S/c1-12-5-6-14(10-13(12)2)20-23-16-11-15(7-8-17(16)27-20)22-21(28)24-19(25)18-4-3-9-26-18/h3-11H,1-2H3,(H2,22,24,25,28)
InChIKeyQEOJHDZRKGXNMN-UHFFFAOYSA-N
XLogP4.83
TPSA80.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-iodobenzamide
CID 3389740
N-[[5-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 1362607
5-(3,4-dimethylphenyl)-N-[(2-pyridin-3-yl-1,3-benzoxazol-5-yl)carbamothioyl]furan-2-carboxamide
CID 5026947
5-bromo-2-chloro-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]benzamide
CID 3389820
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3-phenylmethoxybenzamide
CID 17113649
3-bromo-N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-methoxybenzamide
CID 3387967
N-[[3-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 40598607
N-[[2-(5-bromonaphthalen-1-yl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 1362206
N-[[2-(3-bromo-4-hydroxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-3,4-dimethylbenzamide
CID 5117103
N-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]furan-2-carboxamide
CID 3442914
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]furan-2-carboxamide
CID 921718
N-[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]-3,4-dimethylbenzamide
CID 3395409

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide (CID 1299422) is N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide is Cc1ccc(-c2nc3cc(NC(=S)NC(=O)c4ccco4)ccc3o2)cc1C.
What is the InChIKey of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
The InChIKey is QEOJHDZRKGXNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c1-12-5-6-14(10-13(12)2)20-23-16-11-15(7-8-17(16)27-20)22-21(28)24-19(25)18-4-3-9-26-18/h3-11H,1-2H3,(H2,22,24,25,28).
What are the key properties of N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide?
N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,4-dimethylphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 1299422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).