4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide

C12H14Cl2N2OS — CID 79681122

IUPAC4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide
SMILESNC(=S)C1CN(Cc2c(Cl)cccc2Cl)CCO1
InChIInChI=1S/C12H14Cl2N2OS/c13-9-2-1-3-10(14)8(9)6-16-4-5-17-11(7-16)12(15)18/h1-3,11H,4-7H2,(H2,15,18)
InChIKeyZSPQDYNCVPRTNX-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.48
Rot. Bonds3

About 4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide

4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide (PubChem CID 79681122) has the molecular formula C12H14Cl2N2OS and a molecular weight of 305.23 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide
PubChem CID79681122
Molecular FormulaC12H14Cl2N2OS
Molecular Weight305.23 g/mol
Exact Mass304.02
IUPAC Name4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide
SMILESNC(=S)C1CN(Cc2c(Cl)cccc2Cl)CCO1
InChIInChI=1S/C12H14Cl2N2OS/c13-9-2-1-3-10(14)8(9)6-16-4-5-17-11(7-16)12(15)18/h1-3,11H,4-7H2,(H2,15,18)
InChIKeyZSPQDYNCVPRTNX-UHFFFAOYSA-N
XLogP2.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-iodophenyl)methyl]morpholine-2-carbothioamide
CID 79680838
2-[4-[(2,6-dichlorophenyl)methyl]morpholin-2-yl]ethanamine
CID 74237243
4-(pyridin-2-ylmethyl)morpholine-2-carbothioamide
CID 79680850
[4-[(2-chloro-6-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800553
3-chloro-2-[(2-methylmorpholin-4-yl)methyl]aniline
CID 63747624
4-[(2,5-dimethylphenyl)methyl]morpholine-2-carbothioamide
CID 79681213
4-(2-morpholin-4-ylethyl)morpholine-2-carbothioamide
CID 79681028
2-(2-carbamothioylmorpholin-4-yl)acetamide
CID 79680931
4-(4-phenylbutyl)morpholine-2-carbothioamide
CID 114333646
4-[(1-methyltriazol-4-yl)methyl]morpholine-2-carbothioamide
CID 107042983
methyl 4-[(2,3-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 113346045
4-[(2-amino-6-chlorophenyl)methyl]morpholine-2-carbonitrile
CID 79665254

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide (CID 79681122) is 4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide is NC(=S)C1CN(Cc2c(Cl)cccc2Cl)CCO1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide?
The InChIKey is ZSPQDYNCVPRTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2OS/c13-9-2-1-3-10(14)8(9)6-16-4-5-17-11(7-16)12(15)18/h1-3,11H,4-7H2,(H2,15,18).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide?
4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide has a molecular weight of 305.23 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]morpholine-2-carbothioamide is sourced from PubChem (CID 79681122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).