N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide

C18H24ClN3S2 — CID 12784215

IUPACN-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(Cl)c2)/C(=N/C2CCCCCC2)S1
InChIInChI=1S/C18H24ClN3S2/c1-13-12-22(17(23)20-16-10-6-7-14(19)11-16)18(24-13)21-15-8-4-2-3-5-9-15/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3,(H,20,23)/b21-18-
InChIKeyCKHKEMMKFKFYIM-UZYVYHOESA-N
MW382.00 g/mol
LogP5.55
Rot. Bonds2

About N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide

N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide (PubChem CID 12784215) has the molecular formula C18H24ClN3S2 and a molecular weight of 382.00 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide
PubChem CID12784215
Molecular FormulaC18H24ClN3S2
Molecular Weight382.00 g/mol
Exact Mass381.11
IUPAC NameN-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide
SMILESCC1CN(C(=S)Nc2cccc(Cl)c2)/C(=N/C2CCCCCC2)S1
InChIInChI=1S/C18H24ClN3S2/c1-13-12-22(17(23)20-16-10-6-7-14(19)11-16)18(24-13)21-15-8-4-2-3-5-9-15/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3,(H,20,23)/b21-18-
InChIKeyCKHKEMMKFKFYIM-UZYVYHOESA-N
XLogP5.55
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.00
LogP ≤ 55.55
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

N-(3-chlorophenyl)-5-methyl-2-(2-methylthiophen-3-yl)imino-1,3-thiazolidine-3-carbothioamide
CID 88763914
(2E)-N-(3-chlorophenyl)-5-methyl-2-morpholin-4-ylimino-1,3-thiazolidine-3-carbothioamide
CID 20570157
N-(3-chlorophenyl)-5-methyl-2-(4-propan-2-ylphenyl)imino-1,3-thiazolidine-3-carbothioamide
CID 12784223
(2Z)-2-(4-ethylpiperidin-1-yl)imino-N-(3-fluorophenyl)-5-methyl-1,3-thiazolidine-3-carbothioamide
CID 20570141
N-(3-chlorophenyl)-2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbothioamide
CID 3707888
N-(3-chlorophenyl)-2-ethyl-1,3-thiazolidine-3-carbothioamide
CID 12783490
N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide
CID 134113995
(5R)-2-(3-chlorophenyl)imino-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 1116154
2-(2-cyclohexylimino-5-methyl-1,3-thiazolidin-3-yl)-N-(4-methylphenyl)acetamide
CID 2998159
1-(1-acetylpiperidin-4-yl)-3-(3-chlorophenyl)-1-cyclohexylthiourea
CID 4230775
N-(3-chlorophenyl)-2-[(1E,7E)-cyclododeca-1,7-dien-1-yl]imino-1,3-thiazolidine-3-carbothioamide
CID 88765557
1-(3-chlorophenyl)-3-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]urea
CID 1056361

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide (CID 12784215) is N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide is CC1CN(C(=S)Nc2cccc(Cl)c2)/C(=N/C2CCCCCC2)S1.
What is the InChIKey of N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide?
The InChIKey is CKHKEMMKFKFYIM-UZYVYHOESA-N. The full InChI is InChI=1S/C18H24ClN3S2/c1-13-12-22(17(23)20-16-10-6-7-14(19)11-16)18(24-13)21-15-8-4-2-3-5-9-15/h6-7,10-11,13,15H,2-5,8-9,12H2,1H3,(H,20,23)/b21-18-.
What are the key properties of N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide?
N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide has a molecular weight of 382.00 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-cycloheptylimino-5-methyl-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 12784215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).