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

C16H16ClN3S — CID 63402580

IUPAC5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N(C)Cc3ccc(Cl)cc3)c(N)cc2s1
InChIInChI=1S/C16H16ClN3S/c1-10-19-14-8-15(13(18)7-16(14)21-10)20(2)9-11-3-5-12(17)6-4-11/h3-8H,9,18H2,1-2H3
InChIKeyAXVIMBQSDAYZQX-UHFFFAOYSA-N
MW317.85 g/mol
LogP4.48
Rot. Bonds3

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

5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine (PubChem CID 63402580) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine
PubChem CID63402580
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N(C)Cc3ccc(Cl)cc3)c(N)cc2s1
InChIInChI=1S/C16H16ClN3S/c1-10-19-14-8-15(13(18)7-16(14)21-10)20(2)9-11-3-5-12(17)6-4-11/h3-8H,9,18H2,1-2H3
InChIKeyAXVIMBQSDAYZQX-UHFFFAOYSA-N
XLogP4.48
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine
CID 61438201
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N,5-dimethylbenzene-1,2-diamine
CID 103590061
5-N-(cyclohexylmethyl)-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine
CID 63402753
2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine
CID 43587843
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 61414834
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
5-N,5-N-dibutyl-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450495
5-N-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine
CID 62538245
5-N-[1-(dimethylamino)propan-2-yl]-5-N-ethyl-2-methyl-1,3-benzothiazole-5,6-diamine
CID 103187574
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828
4-N-[(4-chlorophenyl)methyl]-4-N-methylpyridine-3,4-diamine
CID 61357479
4-N-[(4-chlorophenyl)methyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 113221848

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine (CID 63402580) is 5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(N(C)Cc3ccc(Cl)cc3)c(N)cc2s1.
What is the InChIKey of 5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine?
The InChIKey is AXVIMBQSDAYZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S/c1-10-19-14-8-15(13(18)7-16(14)21-10)20(2)9-11-3-5-12(17)6-4-11/h3-8H,9,18H2,1-2H3.
What are the key properties of 5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine?
5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine has a molecular weight of 317.85 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 63402580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).