N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide

C19H27BrN4S2 — CID 20570102

IUPACN-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide
SMILESCC1CCCN(CC/N=C2\SCCN2C(=S)Nc2cccc(Br)c2)C1C
InChIInChI=1S/C19H27BrN4S2/c1-14-5-4-9-23(15(14)2)10-8-21-19-24(11-12-26-19)18(25)22-17-7-3-6-16(20)13-17/h3,6-7,13-15H,4-5,8-12H2,1-2H3,(H,22,25)/b21-19-
InChIKeyRGUNVRXOSCYNMW-VZCXRCSSSA-N
MW455.49 g/mol
LogP4.67
Rot. Bonds4

About N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide

N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide (PubChem CID 20570102) has the molecular formula C19H27BrN4S2 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide
PubChem CID20570102
Molecular FormulaC19H27BrN4S2
Molecular Weight455.49 g/mol
Exact Mass454.09
IUPAC NameN-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide
SMILESCC1CCCN(CC/N=C2\SCCN2C(=S)Nc2cccc(Br)c2)C1C
InChIInChI=1S/C19H27BrN4S2/c1-14-5-4-9-23(15(14)2)10-8-21-19-24(11-12-26-19)18(25)22-17-7-3-6-16(20)13-17/h3,6-7,13-15H,4-5,8-12H2,1-2H3,(H,22,25)/b21-19-
InChIKeyRGUNVRXOSCYNMW-VZCXRCSSSA-N
XLogP4.67
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(aminomethyl)phenyl]-3-(2,3-dimethylpiperidin-1-yl)propanamide
CID 62124242
N-(3-bromophenyl)-2-phenyl-1,3-thiazinane-3-carbothioamide
CID 12783516
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
(2S)-1-[(3-bromophenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 9235389
N-(4-chlorophenyl)-2-cyclopropylimino-1,3-thiazolidine-3-carbothioamide
CID 134113995
N-(3-bromophenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 2681799
4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide
CID 9237940
N-(3-bromophenyl)-2-(1-methylpiperidin-3-yl)acetamide
CID 110862884
2-[1-(3,5-dibromophenyl)-1-phenylethyl]imino-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3-thiazolidine-3-carbothioamide
CID 88765200
N-(3-bromophenyl)-2-[(2-methylcyclopentyl)methylamino]acetamide
CID 107418146
N-(3-bromophenyl)-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 8871207

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide?
The IUPAC name of N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide (CID 20570102) is N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide.
What is the SMILES notation for N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide?
The canonical SMILES for N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide is CC1CCCN(CC/N=C2\SCCN2C(=S)Nc2cccc(Br)c2)C1C.
What is the InChIKey of N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide?
The InChIKey is RGUNVRXOSCYNMW-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H27BrN4S2/c1-14-5-4-9-23(15(14)2)10-8-21-19-24(11-12-26-19)18(25)22-17-7-3-6-16(20)13-17/h3,6-7,13-15H,4-5,8-12H2,1-2H3,(H,22,25)/b21-19-.
What are the key properties of N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide?
N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide has a molecular weight of 455.49 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2-[2-(2,3-dimethylpiperidin-1-yl)ethylimino]-1,3-thiazolidine-3-carbothioamide is sourced from PubChem (CID 20570102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).