N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide

C12H19BrN4OS — CID 55038846

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
SMILESCc1nn(CCC(=O)N(C)CCC(N)=S)c(C)c1Br
InChIInChI=1S/C12H19BrN4OS/c1-8-12(13)9(2)17(15-8)7-5-11(18)16(3)6-4-10(14)19/h4-7H2,1-3H3,(H2,14,19)
InChIKeyRPSNSCIXNVVUQC-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.79
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide (PubChem CID 55038846) has the molecular formula C12H19BrN4OS and a molecular weight of 347.28 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
PubChem CID55038846
Molecular FormulaC12H19BrN4OS
Molecular Weight347.28 g/mol
Exact Mass346.05
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
SMILESCc1nn(CCC(=O)N(C)CCC(N)=S)c(C)c1Br
InChIInChI=1S/C12H19BrN4OS/c1-8-12(13)9(2)17(15-8)7-5-11(18)16(3)6-4-10(14)19/h4-7H2,1-3H3,(H2,14,19)
InChIKeyRPSNSCIXNVVUQC-UHFFFAOYSA-N
XLogP1.79
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoate
CID 4753296
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N,N-bis(prop-2-enyl)propanamide
CID 19575125
N-(3-amino-3-sulfanylidenepropyl)-2-(4,5-dimethylimidazol-1-yl)-N-methylacetamide
CID 55064978
N-(3-amino-3-sulfanylidenepropyl)-3-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-methylpropanamide
CID 114395786
5-(4-bromo-3,5-dimethylpyrazol-1-yl)pentanoic acid
CID 62129898
N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide
CID 43592093
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(2-cyanoethyl)-N-methylpropanamide
CID 55038458
N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
CID 63270737
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide
CID 80581020
N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide
CID 64834739
2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethanamine
CID 19616349
N-(2-cyanoethyl)-3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide
CID 61239015

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide (CID 55038846) is N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide is Cc1nn(CCC(=O)N(C)CCC(N)=S)c(C)c1Br.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide?
The InChIKey is RPSNSCIXNVVUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4OS/c1-8-12(13)9(2)17(15-8)7-5-11(18)16(3)6-4-10(14)19/h4-7H2,1-3H3,(H2,14,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide has a molecular weight of 347.28 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 55038846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).