1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide

C14H26N4S — CID 63756698

IUPAC1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide
SMILESCCCCCCC(C)Nc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C14H26N4S/c1-5-6-7-8-9-10(2)16-14-12(13(15)19)11(3)17-18(14)4/h10,16H,5-9H2,1-4H3,(H2,15,19)
InChIKeyNBEOOGONUQXDEM-UHFFFAOYSA-N
MW282.46 g/mol
LogP3.13
Rot. Bonds8

About 1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide

1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide (PubChem CID 63756698) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide
PubChem CID63756698
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide
SMILESCCCCCCC(C)Nc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C14H26N4S/c1-5-6-7-8-9-10(2)16-14-12(13(15)19)11(3)17-18(14)4/h10,16H,5-9H2,1-4H3,(H2,15,19)
InChIKeyNBEOOGONUQXDEM-UHFFFAOYSA-N
XLogP3.13
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756143
5-(hexan-3-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63758432
5,6-dimethyl-3-(octan-2-ylamino)pyridazine-4-carbothioamide
CID 63518380
N-heptan-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 54950632
1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
CID 102906266
1-ethyl-5-N-heptan-2-yl-3-methylpyrazole-4,5-diamine
CID 66011661
1,3-dimethyl-5-[1-(5-methylthiophen-2-yl)ethylamino]pyrazole-4-carbothioamide
CID 55242496
1,3-dimethyl-5-[1-(5-methyl-1,3-oxazol-2-yl)ethylamino]pyrazole-4-carbothioamide
CID 106388568
5,6-diethyl-3-(heptan-2-ylamino)pyridazine-4-carbothioamide
CID 80511129
1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide
CID 113484138
5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756859
tetradecan-2-ylthiourea
CID 21132755

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide (CID 63756698) is 1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide is CCCCCCC(C)Nc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide?
The InChIKey is NBEOOGONUQXDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-5-6-7-8-9-10(2)16-14-12(13(15)19)11(3)17-18(14)4/h10,16H,5-9H2,1-4H3,(H2,15,19).
What are the key properties of 1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide has a molecular weight of 282.46 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(octan-2-ylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 63756698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).