1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea

C15H12N6O3S — CID 171814769

IUPAC1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea
SMILESN/C(=N\c1nc2ccccc2s1)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N6O3S/c16-13(20-15-18-11-3-1-2-4-12(11)25-15)19-14(22)17-9-5-7-10(8-6-9)21(23)24/h1-8H,(H4,16,17,18,19,20,22)
InChIKeyVSMLBDDCNLTEFR-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.97
Rot. Bonds3

About 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea

1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea (PubChem CID 171814769) has the molecular formula C15H12N6O3S and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea
PubChem CID171814769
Molecular FormulaC15H12N6O3S
Molecular Weight356.37 g/mol
Exact Mass356.07
IUPAC Name1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea
SMILESN/C(=N\c1nc2ccccc2s1)NC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12N6O3S/c16-13(20-15-18-11-3-1-2-4-12(11)25-15)19-14(22)17-9-5-7-10(8-6-9)21(23)24/h1-8H,(H4,16,17,18,19,20,22)
InChIKeyVSMLBDDCNLTEFR-UHFFFAOYSA-N
XLogP2.97
TPSA135.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
CID 172866038
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea
CID 171814746
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide
CID 86232328
cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide
CID 59140291
2-N'-(1,3-benzothiazol-2-yl)-4-nitrobenzene-1,2-dicarboximidamide
CID 155621201
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-2-(4-nitrophenyl)acetamide
CID 86577333
(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
CID 123236409
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea
CID 155927412
2-(1,3-benzothiazol-2-yliminomethyl)-4-nitrophenol
CID 584602
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
CID 3747081
1-(4-chlorophenyl)-3-[N'-(4,5-dimethyl-1,3-thiazol-2-yl)carbamimidoyl]urea
CID 174249328
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 1343042

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea?
The IUPAC name of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea (CID 171814769) is 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea is N/C(=N\c1nc2ccccc2s1)NC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea?
The InChIKey is VSMLBDDCNLTEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6O3S/c16-13(20-15-18-11-3-1-2-4-12(11)25-15)19-14(22)17-9-5-7-10(8-6-9)21(23)24/h1-8H,(H4,16,17,18,19,20,22).
What are the key properties of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea?
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea has a molecular weight of 356.37 g/mol, XLogP of 2.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea is sourced from PubChem (CID 171814769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).