N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide

C11H18N4OS — CID 66121975

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC(C)C(N)=S)n(CC)n1
InChIInChI=1S/C11H18N4OS/c1-4-8-6-9(15(5-2)14-8)11(16)13-7(3)10(12)17/h6-7H,4-5H2,1-3H3,(H2,12,17)(H,13,16)
InChIKeyPGTCRVOXIBGHCU-UHFFFAOYSA-N
MW254.36 g/mol
LogP0.87
Rot. Bonds5

About N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide (PubChem CID 66121975) has the molecular formula C11H18N4OS and a molecular weight of 254.36 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide
PubChem CID66121975
Molecular FormulaC11H18N4OS
Molecular Weight254.36 g/mol
Exact Mass254.12
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NC(C)C(N)=S)n(CC)n1
InChIInChI=1S/C11H18N4OS/c1-4-8-6-9(15(5-2)14-8)11(16)13-7(3)10(12)17/h6-7H,4-5H2,1-3H3,(H2,12,17)(H,13,16)
InChIKeyPGTCRVOXIBGHCU-UHFFFAOYSA-N
XLogP0.87
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1,3-diethylpyrazole-5-carbonyl)amino]propanoate
CID 66120627
N-(4-bromobutan-2-yl)-1,3-diethylpyrazole-5-carboxamide
CID 83180018
N-(2-aminopropyl)-1,3-diethylpyrazole-5-carboxamide
CID 66120033
N-(1-amino-4-methylpentan-3-yl)-1,3-diethylpyrazole-5-carboxamide
CID 106356961
(2R)-4-amino-2-[(1,3-diethylpyrazole-5-carbonyl)amino]-4-oxobutanoic acid
CID 107821220
N-(2-amino-3-methylbutyl)-1,3-diethylpyrazole-5-carboxamide
CID 66121415
1,3-diethyl-N-(1-hydroxy-4-methylpentan-3-yl)pyrazole-5-carboxamide
CID 106352951
1,3-diethyl-N-[1-(2H-tetrazol-5-yl)ethyl]pyrazole-5-carboxamide
CID 66120822
1,3-diethyl-N-(3-methyl-2-propan-2-ylbutyl)pyrazole-5-carboxamide
CID 102914495
1,3-diethyl-N-(3-methyl-2-oxobutyl)pyrazole-5-carboxamide
CID 66121592
methyl 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]propanoate
CID 66122439
N-(1-amino-1-hydroxyiminopropan-2-yl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 77113214

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide (CID 66121975) is N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide is CCc1cc(C(=O)NC(C)C(N)=S)n(CC)n1.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide?
The InChIKey is PGTCRVOXIBGHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4OS/c1-4-8-6-9(15(5-2)14-8)11(16)13-7(3)10(12)17/h6-7H,4-5H2,1-3H3,(H2,12,17)(H,13,16).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide has a molecular weight of 254.36 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-1,3-diethylpyrazole-5-carboxamide is sourced from PubChem (CID 66121975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).