1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide

C14H15N5S2 — CID 63758053

IUPAC1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide
SMILESCc1ccc2nc(Nc3c(C(N)=S)c(C)nn3C)sc2c1
InChIInChI=1S/C14H15N5S2/c1-7-4-5-9-10(6-7)21-14(16-9)17-13-11(12(15)20)8(2)18-19(13)3/h4-6H,1-3H3,(H2,15,20)(H,16,17)
InChIKeyVAFXAPUPXYSMFK-UHFFFAOYSA-N
MW317.44 g/mol
LogP3.02
Rot. Bonds3

About 1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide (PubChem CID 63758053) has the molecular formula C14H15N5S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide
PubChem CID63758053
Molecular FormulaC14H15N5S2
Molecular Weight317.44 g/mol
Exact Mass317.08
IUPAC Name1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide
SMILESCc1ccc2nc(Nc3c(C(N)=S)c(C)nn3C)sc2c1
InChIInChI=1S/C14H15N5S2/c1-7-4-5-9-10(6-7)21-14(16-9)17-13-11(12(15)20)8(2)18-19(13)3/h4-6H,1-3H3,(H2,15,20)(H,16,17)
InChIKeyVAFXAPUPXYSMFK-UHFFFAOYSA-N
XLogP3.02
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
CID 62501593
2-methyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyridine-4-carbothioamide
CID 114767063
3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
CID 107107696
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756673
2-[(6-chloro-1,3-benzothiazol-2-yl)amino]-4-methylbenzenecarbothioamide
CID 63515168
6-methyl-N-(2,4,6-trimethylphenyl)-1,3-benzothiazol-2-amine
CID 79142410
1,3-dimethyl-5-(3,4,5-trifluoroanilino)pyrazole-4-carbothioamide
CID 63758455
5-(2,3-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756683
N-(4-tert-butylphenyl)-6-methyl-1,3-benzothiazol-2-amine
CID 79127962
1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide
CID 107588833
6-(2-tert-butylhydrazinyl)-4-N-(6-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
CID 19150109

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide (CID 63758053) is 1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide is Cc1ccc2nc(Nc3c(C(N)=S)c(C)nn3C)sc2c1.
What is the InChIKey of 1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide?
The InChIKey is VAFXAPUPXYSMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5S2/c1-7-4-5-9-10(6-7)21-14(16-9)17-13-11(12(15)20)8(2)18-19(13)3/h4-6H,1-3H3,(H2,15,20)(H,16,17).
What are the key properties of 1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide has a molecular weight of 317.44 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyrazole-4-carbothioamide is sourced from PubChem (CID 63758053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).