1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea

C11H10N4O3S — CID 23549225

IUPAC1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)NC1CC1
InChIInChI=1S/C11H10N4O3S/c16-10(12-6-1-2-6)14-11-13-8-4-3-7(15(17)18)5-9(8)19-11/h3-6H,1-2H2,(H2,12,13,14,16)
InChIKeyPDVFSLOTZMELFA-UHFFFAOYSA-N
MW278.29 g/mol
LogP2.49
Rot. Bonds3

About 1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea

1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea (PubChem CID 23549225) has the molecular formula C11H10N4O3S and a molecular weight of 278.29 g/mol. Its IUPAC name is 1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
PubChem CID23549225
Molecular FormulaC11H10N4O3S
Molecular Weight278.29 g/mol
Exact Mass278.05
IUPAC Name1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESO=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)NC1CC1
InChIInChI=1S/C11H10N4O3S/c16-10(12-6-1-2-6)14-11-13-8-4-3-7(15(17)18)5-9(8)19-11/h3-6H,1-2H2,(H2,12,13,14,16)
InChIKeyPDVFSLOTZMELFA-UHFFFAOYSA-N
XLogP2.49
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549201
N-[4-[(6-nitro-1,3-benzothiazol-2-yl)amino]phenyl]cyclopropanecarboxamide
CID 56575055
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
3-cyclohexyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 4129775
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
1-cyclohexyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 898347
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 110676110
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(cyclopentylcarbamoyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 7854277
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea (CID 23549225) is 1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The InChIKey is PDVFSLOTZMELFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O3S/c16-10(12-6-1-2-6)14-11-13-8-4-3-7(15(17)18)5-9(8)19-11/h3-6H,1-2H2,(H2,12,13,14,16).
What are the key properties of 1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea has a molecular weight of 278.29 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 23549225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).