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

C14H17N5S — CID 61438201

IUPAC5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N(C)Cc3cnn(C)c3)c(N)cc2s1
InChIInChI=1S/C14H17N5S/c1-9-17-12-5-13(11(15)4-14(12)20-9)18(2)7-10-6-16-19(3)8-10/h4-6,8H,7,15H2,1-3H3
InChIKeyWONZCFDIQYVKFF-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.56
Rot. Bonds3

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

5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine (PubChem CID 61438201) has the molecular formula C14H17N5S and a molecular weight of 287.39 g/mol. Its IUPAC name is 5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine.

Molecular Properties

Compound Name5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine
PubChem CID61438201
Molecular FormulaC14H17N5S
Molecular Weight287.39 g/mol
Exact Mass287.12
IUPAC Name5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine
SMILESCc1nc2cc(N(C)Cc3cnn(C)c3)c(N)cc2s1
InChIInChI=1S/C14H17N5S/c1-9-17-12-5-13(11(15)4-14(12)20-9)18(2)7-10-6-16-19(3)8-10/h4-6,8H,7,15H2,1-3H3
InChIKeyWONZCFDIQYVKFF-UHFFFAOYSA-N
XLogP2.56
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate
CID 82784994
4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide
CID 82898113
4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61438479
2-methyl-5-N,5-N-bis(2-methylpropyl)-1,3-benzothiazole-5,6-diamine
CID 43587843
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
6-N-methyl-6-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2,3,6-triamine
CID 79827181
5-N,5-N-dibutyl-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450495
2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 107258923
3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 104834246
5-(aminomethyl)-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
CID 80630281
8-N-methyl-8-N-[(1-methylpyrazol-4-yl)methyl]isoquinoline-5,8-diamine
CID 103137557
2-methyl-5-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-amine
CID 43382954

Frequently Asked Questions

What is the IUPAC name of 5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine?
The IUPAC name of 5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine (CID 61438201) is 5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine.
What is the SMILES notation for 5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine?
The canonical SMILES for 5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine is Cc1nc2cc(N(C)Cc3cnn(C)c3)c(N)cc2s1.
What is the InChIKey of 5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine?
The InChIKey is WONZCFDIQYVKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5S/c1-9-17-12-5-13(11(15)4-14(12)20-9)18(2)7-10-6-16-19(3)8-10/h4-6,8H,7,15H2,1-3H3.
What are the key properties of 5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine?
5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine has a molecular weight of 287.39 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,2-dimethyl-5-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzothiazole-5,6-diamine is sourced from PubChem (CID 61438201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).