N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide

C22H15Cl2N3OS2 — CID 4044248

IUPACN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H15Cl2N3OS2/c23-15-9-10-17(24)16(11-15)20(28)27-22(29)25-12-13-5-7-14(8-6-13)21-26-18-3-1-2-4-19(18)30-21/h1-11H,12H2,(H2,25,27,28,29)
InChIKeyFCNOCDSZJDGGCI-UHFFFAOYSA-N
MW472.42 g/mol
LogP6.07
Rot. Bonds4

About N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide

N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide (PubChem CID 4044248) has the molecular formula C22H15Cl2N3OS2 and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide
PubChem CID4044248
Molecular FormulaC22H15Cl2N3OS2
Molecular Weight472.42 g/mol
Exact Mass471.00
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide
SMILESO=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C22H15Cl2N3OS2/c23-15-9-10-17(24)16(11-15)20(28)27-22(29)25-12-13-5-7-14(8-6-13)21-26-18-3-1-2-4-19(18)30-21/h1-11H,12H2,(H2,25,27,28,29)
InChIKeyFCNOCDSZJDGGCI-UHFFFAOYSA-N
XLogP6.07
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 56.07
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]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17316324
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]naphthalene-2-carboxamide
CID 5032546
N-[[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]carbamothioyl]-2,5-dichlorobenzamide
CID 23099305
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3,5-dibromo-2-methoxybenzamide
CID 3908828
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 5202465
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-methylbutanamide
CID 3499117
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-nitrobenzamide
CID 17104281
N-[[4-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-chlorobenzamide
CID 2268428
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-ethoxybenzamide
CID 4283032
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-3-phenylprop-2-enamide
CID 3955947
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]-5-chloronaphthalene-1-carboxamide
CID 3915193
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-4-butoxybenzamide
CID 3951391

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide (CID 4044248) is N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide is O=C(NC(=S)NCc1ccc(-c2nc3ccccc3s2)cc1)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide?
The InChIKey is FCNOCDSZJDGGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3OS2/c23-15-9-10-17(24)16(11-15)20(28)27-22(29)25-12-13-5-7-14(8-6-13)21-26-18-3-1-2-4-19(18)30-21/h1-11H,12H2,(H2,25,27,28,29).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide?
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methylcarbamothioyl]-2,5-dichlorobenzamide has a molecular weight of 472.42 g/mol, XLogP of 6.07, 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]-2,5-dichlorobenzamide is sourced from PubChem (CID 4044248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).