1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide

C14H26N4S — CID 102906266

IUPAC1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC(C(C)C)C(C)C)c1C(N)=S
InChIInChI=1S/C14H26N4S/c1-8(2)11(9(3)4)7-16-14-12(13(15)19)10(5)17-18(14)6/h8-9,11,16H,7H2,1-6H3,(H2,15,19)
InChIKeyBPFBNEVPIGUKGO-UHFFFAOYSA-N
MW282.46 g/mol
LogP2.70
Rot. Bonds6

About 1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide (PubChem CID 102906266) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
PubChem CID102906266
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC(C(C)C)C(C)C)c1C(N)=S
InChIInChI=1S/C14H26N4S/c1-8(2)11(9(3)4)7-16-14-12(13(15)19)10(5)17-18(14)6/h8-9,11,16H,7H2,1-6H3,(H2,15,19)
InChIKeyBPFBNEVPIGUKGO-UHFFFAOYSA-N
XLogP2.70
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide (CID 102906266) is 1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide is Cc1nn(C)c(NCC(C(C)C)C(C)C)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide?
The InChIKey is BPFBNEVPIGUKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-8(2)11(9(3)4)7-16-14-12(13(15)19)10(5)17-18(14)6/h8-9,11,16H,7H2,1-6H3,(H2,15,19).
What are the key properties of 1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide has a molecular weight of 282.46 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide is sourced from PubChem (CID 102906266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).