1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide

C13H18N4S2 — CID 55242496

IUPAC1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide
SMILESCc1ccc(C(C)Nc2c(C(N)=S)c(C)nn2C)s1
InChIInChI=1S/C13H18N4S2/c1-7-5-6-10(19-7)8(2)15-13-11(12(14)18)9(3)16-17(13)4/h5-6,8,15H,1-4H3,(H2,14,18)
InChIKeyMVWMBCSSNFRVOR-UHFFFAOYSA-N
MW294.45 g/mol
LogP2.91
Rot. Bonds4

About 1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide (PubChem CID 55242496) has the molecular formula C13H18N4S2 and a molecular weight of 294.45 g/mol. Its IUPAC name is 1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide
PubChem CID55242496
Molecular FormulaC13H18N4S2
Molecular Weight294.45 g/mol
Exact Mass294.10
IUPAC Name1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide
SMILESCc1ccc(C(C)Nc2c(C(N)=S)c(C)nn2C)s1
InChIInChI=1S/C13H18N4S2/c1-7-5-6-10(19-7)8(2)15-13-11(12(14)18)9(3)16-17(13)4/h5-6,8,15H,1-4H3,(H2,14,18)
InChIKeyMVWMBCSSNFRVOR-UHFFFAOYSA-N
XLogP2.91
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756143
1,3-dimethyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyrazole-4-carbothioamide
CID 106388568
1-methyl-5-N-[1-(5-methylthiophen-2-yl)ethyl]-3-propylpyrazole-4,5-diamine
CID 66019643
5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63758432
1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide
CID 63756698
1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
CID 102906266
2,3-difluoro-4-[1-(5-methylthiophen-2-yl)ethylamino]benzenecarbothioamide
CID 107934687
1,3-dimethyl-5-[(5-methyl-1,3-thiazol-2-yl)methylamino]pyrazole-4-carbothioamide
CID 114127843
1-(5-methylthiophen-2-yl)ethylurea
CID 61356567
1-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]imidazol-2-amine
CID 62133640
1,3-dimethyl-5-(pyrimidin-5-ylamino)pyrazole-4-carbothioamide
CID 107588833
3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 71932052

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide (CID 55242496) is 1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide is Cc1ccc(C(C)Nc2c(C(N)=S)c(C)nn2C)s1.
What is the InChIKey of 1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide?
The InChIKey is MVWMBCSSNFRVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S2/c1-7-5-6-10(19-7)8(2)15-13-11(12(14)18)9(3)16-17(13)4/h5-6,8,15H,1-4H3,(H2,14,18).
What are the key properties of 1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide has a molecular weight of 294.45 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide is sourced from PubChem (CID 55242496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).