[1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide

C10H12N4OS — CID 44555899

IUPAC[1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide
SMILESN#CN=S1(=O)CCCN1Cc1cccnc1
InChIInChI=1S/C10H12N4OS/c11-9-13-16(15)6-2-5-14(16)8-10-3-1-4-12-7-10/h1,3-4,7H,2,5-6,8H2
InChIKeyRVFADARSFKGFSG-UHFFFAOYSA-N
MW236.30 g/mol
LogP1.15
Rot. Bonds2

About [1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide

[1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide (PubChem CID 44555899) has the molecular formula C10H12N4OS and a molecular weight of 236.30 g/mol. Its IUPAC name is [1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide.

Molecular Properties

Compound Name[1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide
PubChem CID44555899
Molecular FormulaC10H12N4OS
Molecular Weight236.30 g/mol
Exact Mass236.07
IUPAC Name[1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide
SMILESN#CN=S1(=O)CCCN1Cc1cccnc1
InChIInChI=1S/C10H12N4OS/c11-9-13-16(15)6-2-5-14(16)8-10-3-1-4-12-7-10/h1,3-4,7H,2,5-6,8H2
InChIKeyRVFADARSFKGFSG-UHFFFAOYSA-N
XLogP1.15
TPSA69.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
3-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(pyridin-3-ylmethyl)propan-1-amine
CID 61350746
2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]acetonitrile
CID 117028174
1-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]cyclohexane-1-carbonitrile
CID 56819704
ethane;1-(pyridin-3-ylmethyl)imidazole-4-carbonitrile
CID 153355662
(3aR,8aR)-2-(pyridin-3-ylmethyl)-3,3a,4,5,6,7,8,8a-octahydro-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 155902757
2-methyl-3-pyridin-3-yl-2-pyrrolidin-1-ylpropanenitrile
CID 82078667
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 38506453
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-pyridin-3-ylpropanamide
CID 30697500
[(3aR,8aR)-1,1-dioxo-2-(pyridin-3-ylmethyl)-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepin-6-yl]-pyridin-3-ylmethanone
CID 97440980
6-chloro-1,3-bis(pyridin-3-ylmethyl)pyrimidine-2,4-dione
CID 170005837

Frequently Asked Questions

What is the IUPAC name of [1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide?
The IUPAC name of [1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide (CID 44555899) is [1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide.
What is the SMILES notation for [1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide?
The canonical SMILES for [1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide is N#CN=S1(=O)CCCN1Cc1cccnc1.
What is the InChIKey of [1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide?
The InChIKey is RVFADARSFKGFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4OS/c11-9-13-16(15)6-2-5-14(16)8-10-3-1-4-12-7-10/h1,3-4,7H,2,5-6,8H2.
What are the key properties of [1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide?
[1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide has a molecular weight of 236.30 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-2-(pyridin-3-ylmethyl)-1,2-thiazolidin-1-ylidene]cyanamide is sourced from PubChem (CID 44555899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).