5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione

C10H10ClN3S2 — CID 91219786

IUPAC5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione
SMILES[H]/N=C1\SC(=S)N(C)NC1c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN3S2/c1-14-10(15)16-9(12)8(13-14)6-2-4-7(11)5-3-6/h2-5,8,12-13H,1H3/b12-9-
InChIKeyIPZNUGBSPZLCEI-XFXZXTDPSA-N
MW271.80 g/mol
LogP2.83
Rot. Bonds1

About 5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione

5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione (PubChem CID 91219786) has the molecular formula C10H10ClN3S2 and a molecular weight of 271.80 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione
PubChem CID91219786
Molecular FormulaC10H10ClN3S2
Molecular Weight271.80 g/mol
Exact Mass271.00
IUPAC Name5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione
SMILES[H]/N=C1\SC(=S)N(C)NC1c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClN3S2/c1-14-10(15)16-9(12)8(13-14)6-2-4-7(11)5-3-6/h2-5,8,12-13H,1H3/b12-9-
InChIKeyIPZNUGBSPZLCEI-XFXZXTDPSA-N
XLogP2.83
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.80
LogP ≤ 52.83
H-Bond Donors ≤ 52
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

5-(4-chlorophenyl)-2-methylpyrazolidin-3-one
CID 59098195
4-(4-chlorophenyl)-2-methyl-5-phenyl-1,2,4-triazolidine-3-thione
CID 101014485
(4S)-4-(4-chlorophenyl)azetidine-2-thione
CID 102306093
5-(4-chlorophenyl)-1-methylpiperidine-2-thione
CID 12012178
(3R,4R)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-amine
CID 124669561
methyl (6S)-6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 803222
(2S,5E)-2-(4-chlorophenyl)-5-hydroxyimino-1,3,3-trimethylpiperidin-4-one
CID 6401381
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527
(5R)-5-(4-chlorophenyl)-3-hydroxyimidazolidine-2,4-dione
CID 125493950
6-(4-chlorophenyl)-4-methyl-1,2,4-triazinan-3-one
CID 22248788
4,6-bis(4-chlorophenyl)-1,3,5-triazinane-2-thione
CID 13127002
5-imino-4-methyl-1,3-thiazolidine-2-thione
CID 55286715

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione?
The IUPAC name of 5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione (CID 91219786) is 5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione?
The canonical SMILES for 5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione is [H]/N=C1\SC(=S)N(C)NC1c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione?
The InChIKey is IPZNUGBSPZLCEI-XFXZXTDPSA-N. The full InChI is InChI=1S/C10H10ClN3S2/c1-14-10(15)16-9(12)8(13-14)6-2-4-7(11)5-3-6/h2-5,8,12-13H,1H3/b12-9-.
What are the key properties of 5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione?
5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione has a molecular weight of 271.80 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-imino-3-methyl-1,3,4-thiadiazinane-2-thione is sourced from PubChem (CID 91219786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).