N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide

C13H14N4OS — CID 86232328

IUPACN-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide
SMILESNC(=Nc1nc2ccccc2s1)NC(=O)CC1CC1
InChIInChI=1S/C13H14N4OS/c14-12(16-11(18)7-8-5-6-8)17-13-15-9-3-1-2-4-10(9)19-13/h1-4,8H,5-7H2,(H3,14,15,16,17,18)
InChIKeyLDBBNVJBWGSCHY-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.16
Rot. Bonds3

About N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide

N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide (PubChem CID 86232328) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide.

Molecular Properties

Compound NameN-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide
PubChem CID86232328
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC NameN-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide
SMILESNC(=Nc1nc2ccccc2s1)NC(=O)CC1CC1
InChIInChI=1S/C13H14N4OS/c14-12(16-11(18)7-8-5-6-8)17-13-15-9-3-1-2-4-10(9)19-13/h1-4,8H,5-7H2,(H3,14,15,16,17,18)
InChIKeyLDBBNVJBWGSCHY-UHFFFAOYSA-N
XLogP2.16
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.16
H-Bond Donors ≤ 52
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

(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
CID 123236409
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
trans-(1S,2S)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 123384351
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-(pyridin-3-ylmethyl)urea
CID 155927412
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-(1,3-benzothiazol-2-yl)-2-cyclohexylacetamide
CID 806702
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3776096
N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-2-cyclohexylacetamide
CID 121109192

Frequently Asked Questions

What is the IUPAC name of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide?
The IUPAC name of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide (CID 86232328) is N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide.
What is the SMILES notation for N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide?
The canonical SMILES for N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide is NC(=Nc1nc2ccccc2s1)NC(=O)CC1CC1.
What is the InChIKey of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide?
The InChIKey is LDBBNVJBWGSCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c14-12(16-11(18)7-8-5-6-8)17-13-15-9-3-1-2-4-10(9)19-13/h1-4,8H,5-7H2,(H3,14,15,16,17,18).
What are the key properties of N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide?
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide has a molecular weight of 274.35 g/mol, XLogP of 2.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-cyclopropylacetamide is sourced from PubChem (CID 86232328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).