N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide

C22H16N4O3S2 — CID 17104281

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O3S2/c27-20(16-4-3-5-17(12-16)26(28)29)25-22(30)23-13-14-8-10-15(11-9-14)21-24-18-6-1-2-7-19(18)31-21/h1-12H,13H2,(H2,23,25,27,30)
InChIKeyLYRTYVPQWCNPEA-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.68
Rot. Bonds5

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide (PubChem CID 17104281) has the molecular formula C22H16N4O3S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
PubChem CID17104281
Molecular FormulaC22H16N4O3S2
Molecular Weight448.53 g/mol
Exact Mass448.07
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H16N4O3S2/c27-20(16-4-3-5-17(12-16)26(28)29)25-22(30)23-13-14-8-10-15(11-9-14)21-24-18-6-1-2-7-19(18)31-21/h1-12H,13H2,(H2,23,25,27,30)
InChIKeyLYRTYVPQWCNPEA-UHFFFAOYSA-N
XLogP4.68
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 5032546
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
CID 4283032
N-[2-[4-(1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-3-nitrobenzamide
CID 112768614
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide
CID 4044248
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-3-nitrobenzamide
CID 112771297
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methyl-4-nitrobenzamide
CID 3935522
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide
CID 3951391
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316324
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-methylbutanamide
CID 3499117
N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 46464152
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-phenylprop-2-enamide
CID 3955947

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide (CID 17104281) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide is O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide?
The InChIKey is LYRTYVPQWCNPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O3S2/c27-20(16-4-3-5-17(12-16)26(28)29)25-22(30)23-13-14-8-10-15(11-9-14)21-24-18-6-1-2-7-19(18)31-21/h1-12H,13H2,(H2,23,25,27,30).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide has a molecular weight of 448.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 17104281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).