N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide

C12H15ClN2S2 — CID 12783490

IUPACN-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide
SMILESCCC1SCCN1C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2S2/c1-2-11-15(6-7-17-11)12(16)14-10-5-3-4-9(13)8-10/h3-5,8,11H,2,6-7H2,1H3,(H,14,16)
InChIKeyOMFRAGQXRDPAMI-UHFFFAOYSA-N
MW286.85 g/mol
LogP3.82
Rot. Bonds2

About N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide

N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide (PubChem CID 12783490) has the molecular formula C12H15ClN2S2 and a molecular weight of 286.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide
PubChem CID12783490
Molecular FormulaC12H15ClN2S2
Molecular Weight286.85 g/mol
Exact Mass286.04
IUPAC NameN-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide
SMILESCCC1SCCN1C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C12H15ClN2S2/c1-2-11-15(6-7-17-11)12(16)14-10-5-3-4-9(13)8-10/h3-5,8,11H,2,6-7H2,1H3,(H,14,16)
InChIKeyOMFRAGQXRDPAMI-UHFFFAOYSA-N
XLogP3.82
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.85
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-1,3-thiazolidine-3-carbothioamide
CID 3381826
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
N-(3-chlorophenyl)-1-(furan-2-yl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 43948757
N-(3-chlorophenyl)-2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbothioamide
CID 3707888
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
2-ethyl-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 3620370
(2S)-2-(3-chlorophenyl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 7409403
(2R)-N-(4-chlorophenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide
CID 778002
(2Z)-N-(3-chlorophenyl)-2-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-3-carbothioamide
CID 51063004
N-(3-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335
N-(3-chlorophenyl)carbamodithioate;triethylazanium
CID 10979641
(3-chlorophenyl)-(2-methyl-1,3-thiazolidin-3-yl)methanone
CID 122331531

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide (CID 12783490) is N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide is CCC1SCCN1C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide?
The InChIKey is OMFRAGQXRDPAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S2/c1-2-11-15(6-7-17-11)12(16)14-10-5-3-4-9(13)8-10/h3-5,8,11H,2,6-7H2,1H3,(H,14,16).
What are the key properties of N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide?
N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide has a molecular weight of 286.85 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 12783490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).