2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide

C12H20N4OS — CID 123753998

IUPAC2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide
SMILESC=S(c1c(C)nn(C)c1N=C(C)C(N)=O)C(C)C
InChIInChI=1S/C12H20N4OS/c1-7(2)18(6)10-8(3)15-16(5)12(10)14-9(4)11(13)17/h7H,6H2,1-5H3,(H2,13,17)
InChIKeyKKBNEEOEVISVIR-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.77
Rot. Bonds4

About 2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide

2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide (PubChem CID 123753998) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide
PubChem CID123753998
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide
SMILESC=S(c1c(C)nn(C)c1N=C(C)C(N)=O)C(C)C
InChIInChI=1S/C12H20N4OS/c1-7(2)18(6)10-8(3)15-16(5)12(10)14-9(4)11(13)17/h7H,6H2,1-5H3,(H2,13,17)
InChIKeyKKBNEEOEVISVIR-UHFFFAOYSA-N
XLogP1.77
TPSA73.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide?
The IUPAC name of 2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide (CID 123753998) is 2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide.
What is the SMILES notation for 2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide?
The canonical SMILES for 2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide is C=S(c1c(C)nn(C)c1N=C(C)C(N)=O)C(C)C.
What is the InChIKey of 2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide?
The InChIKey is KKBNEEOEVISVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-7(2)18(6)10-8(3)15-16(5)12(10)14-9(4)11(13)17/h7H,6H2,1-5H3,(H2,13,17).
What are the key properties of 2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide?
2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide has a molecular weight of 268.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-4-[methylidene(propan-2-yl)-λ4-sulfanyl]pyrazol-5-yl]iminopropanamide is sourced from PubChem (CID 123753998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).