N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide

C13H20N4OS — CID 54996660

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N(CCC(N)=S)C1CC1
InChIInChI=1S/C13H20N4OS/c1-8-12(9(2)16(3)15-8)13(18)17(10-4-5-10)7-6-11(14)19/h10H,4-7H2,1-3H3,(H2,14,19)
InChIKeyCVMDKGNIEJPLRZ-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.32
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 54996660) has the molecular formula C13H20N4OS and a molecular weight of 280.40 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID54996660
Molecular FormulaC13H20N4OS
Molecular Weight280.40 g/mol
Exact Mass280.14
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)N(CCC(N)=S)C1CC1
InChIInChI=1S/C13H20N4OS/c1-8-12(9(2)16(3)15-8)13(18)17(10-4-5-10)7-6-11(14)19/h10H,4-7H2,1-3H3,(H2,14,19)
InChIKeyCVMDKGNIEJPLRZ-UHFFFAOYSA-N
XLogP1.32
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.32
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

N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
CID 66127983
2-[cyclopentyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]acetic acid
CID 60825576
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-3-methylthiophene-2-carboxamide
CID 54996464
N-(2-hydroxycyclohexyl)-N,1,3,5-tetramethylpyrazole-4-carboxamide
CID 102634585
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopentyl-4-methylbenzamide
CID 82103884
N-(2-chloroethyl)-N-ethyl-1,3,5-trimethylpyrazole-4-carboxamide
CID 63395629
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-N-cyclopropyl-4-methylbenzamide
CID 81472167
N-(3-amino-3-hydroxyiminopropyl)-1,3,5-trimethyl-N-propan-2-ylpyrazole-4-carboxamide
CID 76911540
N-(3-amino-3-sulfanylidenepropyl)-3,5-dichloro-N-cyclopropylbenzamide
CID 54996849
4-[methyl-(1,3,5-trimethylpyrazole-4-carbonyl)amino]butanoic acid
CID 43151815
N-(3-amino-3-sulfanylidenepropyl)-N-cyclohexyl-4-methylbenzamide
CID 82103913
3-[cyclopropyl-(1,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 113263189

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide (CID 54996660) is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)N(CCC(N)=S)C1CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is CVMDKGNIEJPLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS/c1-8-12(9(2)16(3)15-8)13(18)17(10-4-5-10)7-6-11(14)19/h10H,4-7H2,1-3H3,(H2,14,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 280.40 g/mol, XLogP of 1.32, 5 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)-N-cyclopropyl-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 54996660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).