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

C16H20ClN3S — CID 64977143

IUPAC2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCNC1CCCc2sc(N(C)Cc3ccccc3Cl)nc21
InChIInChI=1S/C16H20ClN3S/c1-18-13-8-5-9-14-15(13)19-16(21-14)20(2)10-11-6-3-4-7-12(11)17/h3-4,6-7,13,18H,5,8-10H2,1-2H3
InChIKeyJYIKMLSDGLUKQC-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.03
Rot. Bonds4

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

2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (PubChem CID 64977143) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
PubChem CID64977143
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
SMILESCNC1CCCc2sc(N(C)Cc3ccccc3Cl)nc21
InChIInChI=1S/C16H20ClN3S/c1-18-13-8-5-9-14-15(13)19-16(21-14)20(2)10-11-6-3-4-7-12(11)17/h3-4,6-7,13,18H,5,8-10H2,1-2H3
InChIKeyJYIKMLSDGLUKQC-UHFFFAOYSA-N
XLogP4.03
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The IUPAC name of 2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine (CID 64977143) is 2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The canonical SMILES for 2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is CNC1CCCc2sc(N(C)Cc3ccccc3Cl)nc21.
What is the InChIKey of 2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
The InChIKey is JYIKMLSDGLUKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-18-13-8-5-9-14-15(13)19-16(21-14)20(2)10-11-6-3-4-7-12(11)17/h3-4,6-7,13,18H,5,8-10H2,1-2H3.
What are the key properties of 2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine?
2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine has a molecular weight of 321.88 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chlorophenyl)methyl]-2-N,4-N-dimethyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine is sourced from PubChem (CID 64977143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).