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

C11H13N5O3S — CID 23549201

IUPAC1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESNCCCNC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H13N5O3S/c12-4-1-5-13-10(17)15-11-14-8-3-2-7(16(18)19)6-9(8)20-11/h2-3,6H,1,4-5,12H2,(H2,13,14,15,17)
InChIKeyWCMZKVPKLZHBOZ-UHFFFAOYSA-N
MW295.32 g/mol
LogP1.67
Rot. Bonds5

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

1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea (PubChem CID 23549201) has the molecular formula C11H13N5O3S and a molecular weight of 295.32 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
PubChem CID23549201
Molecular FormulaC11H13N5O3S
Molecular Weight295.32 g/mol
Exact Mass295.07
IUPAC Name1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea
SMILESNCCCNC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C11H13N5O3S/c12-4-1-5-13-10(17)15-11-14-8-3-2-7(16(18)19)6-9(8)20-11/h2-3,6H,1,4-5,12H2,(H2,13,14,15,17)
InChIKeyWCMZKVPKLZHBOZ-UHFFFAOYSA-N
XLogP1.67
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

diethyl-[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoylamino]butyl]azanium;hydrochloride
CID 159182840
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279
1-[(3,5-difluorophenyl)methyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549200
1-cyclopropyl-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 23549225
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
1-[4-(diethylamino)butyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 10293221
1-[2-(4-aminophenyl)ethyl]-3-(6-nitro-1,3-benzothiazol-2-yl)thiourea
CID 23549155
N-(6-nitro-1,3-benzothiazol-2-yl)-2,2-diphenylacetamide
CID 2433919
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
(2S)-2-methyl-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 940073

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea (CID 23549201) is 1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea is NCCCNC(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of 1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
The InChIKey is WCMZKVPKLZHBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S/c12-4-1-5-13-10(17)15-11-14-8-3-2-7(16(18)19)6-9(8)20-11/h2-3,6H,1,4-5,12H2,(H2,13,14,15,17).
What are the key properties of 1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea?
1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea has a molecular weight of 295.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-(6-nitro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 23549201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).