3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C15H8Cl2N4O3S2 — CID 22778621

IUPAC3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H8Cl2N4O3S2/c16-9-3-1-7(5-10(9)17)13(22)19-14(25)20-15-18-11-4-2-8(21(23)24)6-12(11)26-15/h1-6H,(H2,18,19,20,22,25)
InChIKeyKQIQOIWURXUTSO-UHFFFAOYSA-N
MW427.29 g/mol
LogP4.64
Rot. Bonds3

About 3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 22778621) has the molecular formula C15H8Cl2N4O3S2 and a molecular weight of 427.29 g/mol. Its IUPAC name is 3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID22778621
Molecular FormulaC15H8Cl2N4O3S2
Molecular Weight427.29 g/mol
Exact Mass425.94
IUPAC Name3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H8Cl2N4O3S2/c16-9-3-1-7(5-10(9)17)13(22)19-14(25)20-15-18-11-4-2-8(21(23)24)6-12(11)26-15/h1-6H,(H2,18,19,20,22,25)
InChIKeyKQIQOIWURXUTSO-UHFFFAOYSA-N
XLogP4.64
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.64
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

3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19631609
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 5188775
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
N-[(4,5-dichloro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 2233353
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(1,3-benzothiazol-2-ylcarbamothioyl)-3-chloro-4-methoxybenzamide
CID 1139259
2-chloro-6-fluoro-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 43952178
5-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 19629690
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
1-[(2S)-1-hydroxypropan-2-yl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 58681271

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 22778621) is 3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is KQIQOIWURXUTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2N4O3S2/c16-9-3-1-7(5-10(9)17)13(22)19-14(25)20-15-18-11-4-2-8(21(23)24)6-12(11)26-15/h1-6H,(H2,18,19,20,22,25).
What are the key properties of 3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 427.29 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 22778621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).