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

C15H14N6OS — CID 155927412

IUPAC1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea
SMILESN/C(=N\c1nc2ccccc2s1)NC(=O)NCc1cccnc1
InChIInChI=1S/C15H14N6OS/c16-13(20-14(22)18-9-10-4-3-7-17-8-10)21-15-19-11-5-1-2-6-12(11)23-15/h1-8H,9H2,(H4,16,18,19,20,21,22)
InChIKeyFPPGENGCSHHQNU-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.14
Rot. Bonds3

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

1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 155927412) has the molecular formula C15H14N6OS and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID155927412
Molecular FormulaC15H14N6OS
Molecular Weight326.39 g/mol
Exact Mass326.09
IUPAC Name1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea
SMILESN/C(=N\c1nc2ccccc2s1)NC(=O)NCc1cccnc1
InChIInChI=1S/C15H14N6OS/c16-13(20-14(22)18-9-10-4-3-7-17-8-10)21-15-19-11-5-1-2-6-12(11)23-15/h1-8H,9H2,(H4,16,18,19,20,21,22)
InChIKeyFPPGENGCSHHQNU-UHFFFAOYSA-N
XLogP2.14
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.14
H-Bond Donors ≤ 53
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

1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea
CID 171814746
(2R)-N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-phenylcyclopropane-1-carboxamide
CID 123236409
1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
CID 172866038
[2-oxo-2-(pyridin-3-ylmethylamino)ethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 23999536
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
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
1-(6-chloro-1,3-benzothiazol-2-yl)-3-(pyridin-3-ylmethyl)urea
CID 110706299
N-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 3776096
N-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl]pyridine-3-carboxamide
CID 974236
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea (CID 155927412) is 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea is N/C(=N\c1nc2ccccc2s1)NC(=O)NCc1cccnc1.
What is the InChIKey of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is FPPGENGCSHHQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6OS/c16-13(20-14(22)18-9-10-4-3-7-17-8-10)21-15-19-11-5-1-2-6-12(11)23-15/h1-8H,9H2,(H4,16,18,19,20,21,22).
What are the key properties of 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea?
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 326.39 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155927412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).