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

C15H12FN5OS — CID 171814746

IUPAC1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea
SMILESN/C(=N\c1nc2ccccc2s1)NC(=O)Nc1ccccc1F
InChIInChI=1S/C15H12FN5OS/c16-9-5-1-2-6-10(9)18-14(22)20-13(17)21-15-19-11-7-3-4-8-12(11)23-15/h1-8H,(H4,17,18,19,20,21,22)
InChIKeyUEXHASHFZIIFQD-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.20
Rot. Bonds2

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

1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea (PubChem CID 171814746) has the molecular formula C15H12FN5OS and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea
PubChem CID171814746
Molecular FormulaC15H12FN5OS
Molecular Weight329.36 g/mol
Exact Mass329.07
IUPAC Name1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea
SMILESN/C(=N\c1nc2ccccc2s1)NC(=O)Nc1ccccc1F
InChIInChI=1S/C15H12FN5OS/c16-9-5-1-2-6-10(9)18-14(22)20-13(17)21-15-19-11-7-3-4-8-12(11)23-15/h1-8H,(H4,17,18,19,20,21,22)
InChIKeyUEXHASHFZIIFQD-UHFFFAOYSA-N
XLogP3.20
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(4-nitrophenyl)urea
CID 171814769
N-(2-fluorophenyl)-1,3-benzothiazole-2-carboxamide
CID 5124389
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide
CID 86232328
(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
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3776096
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2621017
trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 123384351
cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide
CID 59140291
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide
CID 72526954
trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 123209801

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea (CID 171814746) is 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea is N/C(=N\c1nc2ccccc2s1)NC(=O)Nc1ccccc1F.
What is the InChIKey of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea?
The InChIKey is UEXHASHFZIIFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN5OS/c16-9-5-1-2-6-10(9)18-14(22)20-13(17)21-15-19-11-7-3-4-8-12(11)23-15/h1-8H,(H4,17,18,19,20,21,22).
What are the key properties of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea?
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea has a molecular weight of 329.36 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 171814746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).