1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide

C11H15N5S2 — CID 114127843

IUPAC1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide
SMILESCc1cnc(CNc2c(C(N)=S)c(C)nn2C)s1
InChIInChI=1S/C11H15N5S2/c1-6-4-13-8(18-6)5-14-11-9(10(12)17)7(2)15-16(11)3/h4,14H,5H2,1-3H3,(H2,12,17)
InChIKeyBPWBUMDQPYTGCZ-UHFFFAOYSA-N
MW281.41 g/mol
LogP1.74
Rot. Bonds4

About 1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide (PubChem CID 114127843) has the molecular formula C11H15N5S2 and a molecular weight of 281.41 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide
PubChem CID114127843
Molecular FormulaC11H15N5S2
Molecular Weight281.41 g/mol
Exact Mass281.08
IUPAC Name1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide
SMILESCc1cnc(CNc2c(C(N)=S)c(C)nn2C)s1
InChIInChI=1S/C11H15N5S2/c1-6-4-13-8(18-6)5-14-11-9(10(12)17)7(2)15-16(11)3/h4,14H,5H2,1-3H3,(H2,12,17)
InChIKeyBPWBUMDQPYTGCZ-UHFFFAOYSA-N
XLogP1.74
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.41
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide (CID 114127843) is 1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide is Cc1cnc(CNc2c(C(N)=S)c(C)nn2C)s1.
What is the InChIKey of 1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide?
The InChIKey is BPWBUMDQPYTGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5S2/c1-6-4-13-8(18-6)5-14-11-9(10(12)17)7(2)15-16(11)3/h4,14H,5H2,1-3H3,(H2,12,17).
What are the key properties of 1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide has a molecular weight of 281.41 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide is sourced from PubChem (CID 114127843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).