N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide

C19H20N4O2S — CID 21041859

IUPACN-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C19H20N4O2S/c1-2-3-4-5-13-6-9-15(10-7-13)20-19(26)21-18(24)14-8-11-16-17(12-14)23-25-22-16/h6-12H,2-5H2,1H3,(H2,20,21,24,26)
InChIKeyVPXHZMAHWLYXDV-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.08
Rot. Bonds6

About N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide

N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 21041859) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID21041859
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2ccc3nonc3c2)cc1
InChIInChI=1S/C19H20N4O2S/c1-2-3-4-5-13-6-9-15(10-7-13)20-19(26)21-18(24)14-8-11-16-17(12-14)23-25-22-16/h6-12H,2-5H2,1H3,(H2,20,21,24,26)
InChIKeyVPXHZMAHWLYXDV-UHFFFAOYSA-N
XLogP4.08
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2279604
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
4-methyl-N-[(4-pentylphenyl)carbamothioyl]thiadiazole-5-carboxamide
CID 21041739
N-[[2-(4-butylphenyl)benzotriazol-5-yl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3300425
N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760746
2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 21041716
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656
4-(2-aminoethyl)-N-(2,1,3-benzoxadiazol-5-yl)benzamide
CID 172894686

Frequently Asked Questions

What is the IUPAC name of N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 21041859) is N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide is CCCCCc1ccc(NC(=S)NC(=O)c2ccc3nonc3c2)cc1.
What is the InChIKey of N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is VPXHZMAHWLYXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-2-3-4-5-13-6-9-15(10-7-13)20-19(26)21-18(24)14-8-11-16-17(12-14)23-25-22-16/h6-12H,2-5H2,1H3,(H2,20,21,24,26).
What are the key properties of N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pentylphenyl)carbamothioyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 21041859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).