2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide

C13H18ClN3OS — CID 79071213

IUPAC2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
SMILESCN1CCOC(CNc2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C13H18ClN3OS/c1-17-5-6-18-9(8-17)7-16-11-4-2-3-10(14)12(11)13(15)19/h2-4,9,16H,5-8H2,1H3,(H2,15,19)
InChIKeyOCXGZFRXUUBQPJ-UHFFFAOYSA-N
MW299.83 g/mol
LogP1.72
Rot. Bonds4

About 2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide

2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide (PubChem CID 79071213) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
PubChem CID79071213
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
SMILESCN1CCOC(CNc2cccc(Cl)c2C(N)=S)C1
InChIInChI=1S/C13H18ClN3OS/c1-17-5-6-18-9(8-17)7-16-11-4-2-3-10(14)12(11)13(15)19/h2-4,9,16H,5-8H2,1H3,(H2,15,19)
InChIKeyOCXGZFRXUUBQPJ-UHFFFAOYSA-N
XLogP1.72
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzoic acid
CID 79072368
4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
CID 79071627
2-chloro-6-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515843
2-chloro-6-fluoro-N-[(4-methylmorpholin-2-yl)methyl]benzamide
CID 49094194
N-[(4-methylmorpholin-2-yl)methyl]-1,2,4-benzotriazin-3-amine
CID 103204381
2-[(4-methylmorpholin-2-yl)methylamino]benzonitrile
CID 78916182
4-[(4-methylmorpholin-2-yl)methylamino]pyridine-3-carboxamide
CID 133443007
2,6-dichloro-1-N-[(4-methylmorpholin-2-yl)methyl]benzene-1,4-diamine
CID 106890563
5-chloro-2,4-dimethoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172466
2-ethoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172087
N-(2,6-dichlorophenyl)-2-[(4-methylmorpholin-2-yl)methylamino]acetamide
CID 78960893
2-(difluoromethoxy)-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172188

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide (CID 79071213) is 2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide is CN1CCOC(CNc2cccc(Cl)c2C(N)=S)C1.
What is the InChIKey of 2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is OCXGZFRXUUBQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-17-5-6-18-9(8-17)7-16-11-4-2-3-10(14)12(11)13(15)19/h2-4,9,16H,5-8H2,1H3,(H2,15,19).
What are the key properties of 2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide?
2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 299.83 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 79071213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).