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

C26H19N3OS2 — CID 5032546

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H19N3OS2/c30-24(21-14-13-18-5-1-2-6-20(18)15-21)29-26(31)27-16-17-9-11-19(12-10-17)25-28-22-7-3-4-8-23(22)32-25/h1-15H,16H2,(H2,27,29,30,31)
InChIKeyWWNXYCGUQVJPDK-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.92
Rot. Bonds4

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

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide (PubChem CID 5032546) has the molecular formula C26H19N3OS2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
PubChem CID5032546
Molecular FormulaC26H19N3OS2
Molecular Weight453.59 g/mol
Exact Mass453.10
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H19N3OS2/c30-24(21-14-13-18-5-1-2-6-20(18)15-21)29-26(31)27-16-17-9-11-19(12-10-17)25-28-22-7-3-4-8-23(22)32-25/h1-15H,16H2,(H2,27,29,30,31)
InChIKeyWWNXYCGUQVJPDK-UHFFFAOYSA-N
XLogP5.92
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
CID 4283032
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide
CID 3951391
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
CID 17104281
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide
CID 4044248
N-[[4-(1,3-benzoxazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 22780746
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-methylbutanamide
CID 3499117
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]methylcarbamothioyl]-3-phenylprop-2-enamide
CID 3955947
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-2-naphthalen-2-yloxyacetamide
CID 3492633
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide
CID 3908828
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-3-methylbenzamide
CID 3439806
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 5202465

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide (CID 5032546) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide is O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide?
The InChIKey is WWNXYCGUQVJPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3OS2/c30-24(21-14-13-18-5-1-2-6-20(18)15-21)29-26(31)27-16-17-9-11-19(12-10-17)25-28-22-7-3-4-8-23(22)32-25/h1-15H,16H2,(H2,27,29,30,31).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 5.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 5032546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).