N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide

C12H18N4OS — CID 66127983

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCC(N)=S)C2CC2)n(C)n1
InChIInChI=1S/C12H18N4OS/c1-8-7-10(15(2)14-8)12(17)16(9-3-4-9)6-5-11(13)18/h7,9H,3-6H2,1-2H3,(H2,13,18)
InChIKeyHODNKOYCIUUNHM-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.01
Rot. Bonds5

About N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 66127983) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
PubChem CID66127983
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(CCC(N)=S)C2CC2)n(C)n1
InChIInChI=1S/C12H18N4OS/c1-8-7-10(15(2)14-8)12(17)16(9-3-4-9)6-5-11(13)18/h7,9H,3-6H2,1-2H3,(H2,13,18)
InChIKeyHODNKOYCIUUNHM-UHFFFAOYSA-N
XLogP1.01
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
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 N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide (CID 66127983) is N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide is Cc1cc(C(=O)N(CCC(N)=S)C2CC2)n(C)n1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is HODNKOYCIUUNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-8-7-10(15(2)14-8)12(17)16(9-3-4-9)6-5-11(13)18/h7,9H,3-6H2,1-2H3,(H2,13,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 266.37 g/mol, XLogP of 1.01, 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-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 66127983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).