cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide

C13H11N5OS — CID 59140291

IUPACcis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@H]1C[C@@H]1C(=O)N/C(N)=N/c1nc2ccccc2s1
InChIInChI=1S/C13H11N5OS/c14-6-7-5-8(7)11(19)17-12(15)18-13-16-9-3-1-2-4-10(9)20-13/h1-4,7-8H,5H2,(H3,15,16,17,18,19)/t7-,8+/m1/s1
InChIKeyFYKQMEIQEOQONQ-SFYZADRCSA-N
MW285.33 g/mol
LogP1.52
Rot. Bonds2

About cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide

cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 59140291) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide
PubChem CID59140291
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Namecis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide
SMILESN#C[C@H]1C[C@@H]1C(=O)N/C(N)=N/c1nc2ccccc2s1
InChIInChI=1S/C13H11N5OS/c14-6-7-5-8(7)11(19)17-12(15)18-13-16-9-3-1-2-4-10(9)20-13/h1-4,7-8H,5H2,(H3,15,16,17,18,19)/t7-,8+/m1/s1
InChIKeyFYKQMEIQEOQONQ-SFYZADRCSA-N
XLogP1.52
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
CID 123236409
trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 123209801
trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 123384351
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide
CID 86232328
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea
CID 171814746
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(4-nitrophenyl)urea
CID 171814769
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(furan-2-yl)propanamide
CID 72526954
1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
CID 172866038
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
[(E)-1,3-benzothiazol-2-yldiazenyl]thiourea
CID 19154564
N'-(1,3-benzothiazol-2-yl)pyridine-2-carboximidamide
CID 54598241

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide (CID 59140291) is cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide is N#C[C@H]1C[C@@H]1C(=O)N/C(N)=N/c1nc2ccccc2s1.
What is the InChIKey of cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is FYKQMEIQEOQONQ-SFYZADRCSA-N. The full InChI is InChI=1S/C13H11N5OS/c14-6-7-5-8(7)11(19)17-12(15)18-13-16-9-3-1-2-4-10(9)20-13/h1-4,7-8H,5H2,(H3,15,16,17,18,19)/t7-,8+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 285.33 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 59140291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).