2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

C16H21N3OS — CID 64977099

IUPAC2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCOc1ccccc1CN(C)c1nc2c(s1)CCCC2N
InChIInChI=1S/C16H21N3OS/c1-19(10-11-6-3-4-8-13(11)20-2)16-18-15-12(17)7-5-9-14(15)21-16/h3-4,6,8,12H,5,7,9-10,17H2,1-2H3
InChIKeyDGNKEPQPMICCEV-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.12
Rot. Bonds4

About 2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine

2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (PubChem CID 64977099) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
PubChem CID64977099
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCOc1ccccc1CN(C)c1nc2c(s1)CCCC2N
InChIInChI=1S/C16H21N3OS/c1-19(10-11-6-3-4-8-13(11)20-2)16-18-15-12(17)7-5-9-14(15)21-16/h3-4,6,8,12H,5,7,9-10,17H2,1-2H3
InChIKeyDGNKEPQPMICCEV-UHFFFAOYSA-N
XLogP3.12
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine with MolForge

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Related Compounds

2-N-[(3-fluorophenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64976718
2-N-[3-(dimethylamino)propyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977684
2-N-ethyl-2-N-(pyridin-4-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977281
N-[(2-methoxyphenyl)methyl]-N,5-dimethyl-1,3,4-thiadiazol-2-amine
CID 171324166
2-[(2-fluorophenyl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975581
[2-[(2-methoxyphenyl)methyl-methylamino]-4-propan-2-yl-1,3-thiazol-5-yl]methanol
CID 79396852
2-N-[(5-chlorothiophen-2-yl)methyl]-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977361
2-(2-methoxyphenyl)-N-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 70680628
2-N-butan-2-yl-2-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977172
N-[(2-methoxyphenyl)methyl]-N,5-dimethylpyrimidin-2-amine
CID 171327101
4-N-ethyl-2-N-methyl-2-N-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977109
methyl 2-[(2-methoxyphenyl)methyl-methylamino]-1,3-thiazole-4-carboxylate
CID 115423885

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (CID 64977099) is 2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is COc1ccccc1CN(C)c1nc2c(s1)CCCC2N.
What is the InChIKey of 2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The InChIKey is DGNKEPQPMICCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-19(10-11-6-3-4-8-13(11)20-2)16-18-15-12(17)7-5-9-14(15)21-16/h3-4,6,8,12H,5,7,9-10,17H2,1-2H3.
What are the key properties of 2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine has a molecular weight of 303.43 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 64977099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).