4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide

C14H21N3OS — CID 79071627

IUPAC4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCC2CN(C)CCO2)c1
InChIInChI=1S/C14H21N3OS/c1-10-3-4-12(14(15)19)13(7-10)16-8-11-9-17(2)5-6-18-11/h3-4,7,11,16H,5-6,8-9H2,1-2H3,(H2,15,19)
InChIKeyCCFHITWVGGURBD-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.37
Rot. Bonds4

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

4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide (PubChem CID 79071627) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
PubChem CID79071627
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCC2CN(C)CCO2)c1
InChIInChI=1S/C14H21N3OS/c1-10-3-4-12(14(15)19)13(7-10)16-8-11-9-17(2)5-6-18-11/h3-4,7,11,16H,5-6,8-9H2,1-2H3,(H2,15,19)
InChIKeyCCFHITWVGGURBD-UHFFFAOYSA-N
XLogP1.37
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1,4-dimethylpiperazin-2-yl)methylamino]-4-methylbenzenecarbothioamide
CID 63898429
2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide
CID 79071213
4-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515840
2-[(4-ethylmorpholin-2-yl)methylamino]-4-methylbenzoic acid
CID 114400372
4-[(4-methylmorpholin-2-yl)methylamino]pyridine-3-carboxamide
CID 133443007
2-amino-5-[(4-methylmorpholin-2-yl)methylamino]benzamide
CID 79071800
2-chloro-4-[(4-methylmorpholin-2-yl)methoxy]benzenecarbothioamide
CID 102724337
ethyl 5-amino-2-[(4-methylmorpholin-2-yl)methylamino]benzoate
CID 79071225
N-[(4-methylmorpholin-2-yl)methyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 78986336
ethyl 3-amino-4-[(4-methylmorpholin-2-yl)methylamino]benzoate
CID 79072138
4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide
CID 62301940
1-(2,5-dimethylphenyl)-N-[(4-methylmorpholin-2-yl)methyl]ethanamine
CID 78946775

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide (CID 79071627) is 4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide is Cc1ccc(C(N)=S)c(NCC2CN(C)CCO2)c1.
What is the InChIKey of 4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is CCFHITWVGGURBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-10-3-4-12(14(15)19)13(7-10)16-8-11-9-17(2)5-6-18-11/h3-4,7,11,16H,5-6,8-9H2,1-2H3,(H2,15,19).
What are the key properties of 4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide?
4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 279.41 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methylmorpholin-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 79071627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).