[6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate

C15H8ClN5O3S2 — CID 21431580

IUPAC[6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate
SMILESN#CSc1cc(Cl)cc2sc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C15H8ClN5O3S2/c16-8-5-11(25-7-17)13-12(6-8)26-15(19-13)20-14(22)18-9-1-3-10(4-2-9)21(23)24/h1-6H,(H2,18,19,20,22)
InChIKeyMGAJPJMKMLITEO-UHFFFAOYSA-N
MW405.85 g/mol
LogP5.08
Rot. Bonds4

About [6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate

[6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate (PubChem CID 21431580) has the molecular formula C15H8ClN5O3S2 and a molecular weight of 405.85 g/mol. Its IUPAC name is [6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate.

Molecular Properties

Compound Name[6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate
PubChem CID21431580
Molecular FormulaC15H8ClN5O3S2
Molecular Weight405.85 g/mol
Exact Mass404.98
IUPAC Name[6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate
SMILESN#CSc1cc(Cl)cc2sc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/C15H8ClN5O3S2/c16-8-5-11(25-7-17)13-12(6-8)26-15(19-13)20-14(22)18-9-1-3-10(4-2-9)21(23)24/h1-6H,(H2,18,19,20,22)
InChIKeyMGAJPJMKMLITEO-UHFFFAOYSA-N
XLogP5.08
TPSA120.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.85
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-4-methyl-1,3-thiazol-2-yl)-3-(4-nitrophenyl)urea
CID 139201996
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(3-chloro-4-cyanophenyl)urea
CID 146254972
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]urea
CID 4078223
1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
2-chloro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 7615222
1-(4-nitrophenyl)-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 3099816
1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 146255729
1-(4-nitrophenyl)-3-[6-[(4-nitrophenyl)carbamoylamino]acridin-3-yl]urea
CID 22503858
1-(2,3-dimethylquinoxalin-6-yl)-3-(4-nitrophenyl)urea
CID 108885515
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870
1-(3-chloro-5-cyanophenyl)-3-(4,6-difluoro-1,3-benzothiazol-2-yl)urea
CID 146255071
N-(2-acetamido-4-methyl-1,3-benzothiazol-6-yl)-4-nitrobenzamide
CID 4059054

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate?
The IUPAC name of [6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate (CID 21431580) is [6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate.
What is the SMILES notation for [6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate?
The canonical SMILES for [6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate is N#CSc1cc(Cl)cc2sc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of [6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate?
The InChIKey is MGAJPJMKMLITEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN5O3S2/c16-8-5-11(25-7-17)13-12(6-8)26-15(19-13)20-14(22)18-9-1-3-10(4-2-9)21(23)24/h1-6H,(H2,18,19,20,22).
What are the key properties of [6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate?
[6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate has a molecular weight of 405.85 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2-[(4-nitrophenyl)carbamoylamino]-1,3-benzothiazol-4-yl] thiocyanate is sourced from PubChem (CID 21431580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).