N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide

C13H14ClN3S2 — CID 134113995

IUPACN-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCS/C1=N\C1CC1
InChIInChI=1S/C13H14ClN3S2/c14-9-1-3-10(4-2-9)15-12(18)17-7-8-19-13(17)16-11-5-6-11/h1-4,11H,5-8H2,(H,15,18)/b16-13-
InChIKeyWSHNFUBRUWLOSQ-SSZFMOIBSA-N
MW311.86 g/mol
LogP3.60
Rot. Bonds2

About N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide

N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide (PubChem CID 134113995) has the molecular formula C13H14ClN3S2 and a molecular weight of 311.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide
PubChem CID134113995
Molecular FormulaC13H14ClN3S2
Molecular Weight311.86 g/mol
Exact Mass311.03
IUPAC NameN-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide
SMILESS=C(Nc1ccc(Cl)cc1)N1CCS/C1=N\C1CC1
InChIInChI=1S/C13H14ClN3S2/c14-9-1-3-10(4-2-9)15-12(18)17-7-8-19-13(17)16-11-5-6-11/h1-4,11H,5-8H2,(H,15,18)/b16-13-
InChIKeyWSHNFUBRUWLOSQ-SSZFMOIBSA-N
XLogP3.60
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(3-chlorophenyl)-2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbothioamide
CID 3707888
N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide
CID 88765557
N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide
CID 12784215
(2S,6S)-N-(4-chlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642609
N-(4-chlorophenyl)-2-methylazepane-1-carbothioamide
CID 78962558
N-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-1,3-thiazolidine-3-carbothioamide
CID 3381826
(2R)-N-(4-chlorophenyl)-2-thiophen-2-yl-1,3-thiazolidine-3-carbothioamide
CID 778002
N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide
CID 20570102
methyl 1-[(4-chlorophenyl)carbamothioyl]piperidine-4-carboxylate
CID 8743307
N-(4-chlorophenyl)-2-(3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-yl)acetamide;hydrochloride
CID 67347786
(2S)-N-(4-chlorophenyl)-2-thiophen-2-ylpyrrolidine-1-carbothioamide
CID 8727842

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide (CID 134113995) is N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide is S=C(Nc1ccc(Cl)cc1)N1CCS/C1=N\C1CC1.
What is the InChIKey of N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide?
The InChIKey is WSHNFUBRUWLOSQ-SSZFMOIBSA-N. The full InChI is InChI=1S/C13H14ClN3S2/c14-9-1-3-10(4-2-9)15-12(18)17-7-8-19-13(17)16-11-5-6-11/h1-4,11H,5-8H2,(H,15,18)/b16-13-.
What are the key properties of N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide?
N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide has a molecular weight of 311.86 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 134113995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).