[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea

C10H11ClN4S2 — CID 54123222

IUPAC[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea
SMILESNC(=S)N=C1SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN4S2/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)
InChIKeyNPEGWUFSUUNEMF-UHFFFAOYSA-N
MW286.81 g/mol
LogP1.88
Rot. Bonds2

About [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea

[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea (PubChem CID 54123222) has the molecular formula C10H11ClN4S2 and a molecular weight of 286.81 g/mol. Its IUPAC name is [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea.

Molecular Properties

Compound Name[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea
PubChem CID54123222
Molecular FormulaC10H11ClN4S2
Molecular Weight286.81 g/mol
Exact Mass286.01
IUPAC Name[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea
SMILESNC(=S)N=C1SCCN1Cc1ccc(Cl)nc1
InChIInChI=1S/C10H11ClN4S2/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)
InChIKeyNPEGWUFSUUNEMF-UHFFFAOYSA-N
XLogP1.88
TPSA54.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[(6-chloro-3-pyridinyl)methyl]-N-isocyano-1,3-thiazolidin-2-imine;methane
CID 172923550
(NE)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]methanesulfonamide
CID 18414562
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide;phosphoric acid
CID 174731566
naphthalen-2-yl (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]carbamate
CID 44600105
[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]hydrazine
CID 89371026
N'-[(6-chloro-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111041968
(NZ)-N-[3-[(6-iodo-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]nitrous amide
CID 88559886
1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydro-4H-pyrimidin-2-amine
CID 10176894
1-(4-chlorophenyl)-4,4-dimethyl-3-(1,2,4-triazol-1-ylmethyl)pentan-3-ol;[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide
CID 88537260
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
[(E)-[1-[(6-chloro-3-pyridinyl)methyl]-3-methylimidazolidin-2-ylidene]amino]-oxidoazanium
CID 142067628
N'-[(6-chloro-3-pyridinyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111041986

Frequently Asked Questions

What is the IUPAC name of [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea?
The IUPAC name of [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea (CID 54123222) is [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea.
What is the SMILES notation for [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea?
The canonical SMILES for [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea is NC(=S)N=C1SCCN1Cc1ccc(Cl)nc1.
What is the InChIKey of [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea?
The InChIKey is NPEGWUFSUUNEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN4S2/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16).
What are the key properties of [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea?
[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea has a molecular weight of 286.81 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]thiourea is sourced from PubChem (CID 54123222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).