N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide

C14H20N4O3S — CID 102556212

IUPACN-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
SMILESC=CCNC(=S)NNC(=O)C(NC(=O)c1ccco1)C(C)C
InChIInChI=1S/C14H20N4O3S/c1-4-7-15-14(22)18-17-13(20)11(9(2)3)16-12(19)10-6-5-8-21-10/h4-6,8-9,11H,1,7H2,2-3H3,(H,16,19)(H,17,20)(H2,15,18,22)
InChIKeyXCVMHXZBBVEJOE-UHFFFAOYSA-N
MW324.41 g/mol
LogP0.72
Rot. Bonds6

About N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide

N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide (PubChem CID 102556212) has the molecular formula C14H20N4O3S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
PubChem CID102556212
Molecular FormulaC14H20N4O3S
Molecular Weight324.41 g/mol
Exact Mass324.13
IUPAC NameN-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
SMILESC=CCNC(=S)NNC(=O)C(NC(=O)c1ccco1)C(C)C
InChIInChI=1S/C14H20N4O3S/c1-4-7-15-14(22)18-17-13(20)11(9(2)3)16-12(19)10-6-5-8-21-10/h4-6,8-9,11H,1,7H2,2-3H3,(H,16,19)(H,17,20)(H2,15,18,22)
InChIKeyXCVMHXZBBVEJOE-UHFFFAOYSA-N
XLogP0.72
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(prop-2-enylcarbamothioyl)furan-2-carboxamide
CID 2294785
N-[(2S)-3-methyl-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 9365986
N-[3-methyl-1-[2-(2-naphthalen-1-ylacetyl)hydrazinyl]-1-oxobutan-2-yl]furan-2-carboxamide
CID 17471674
N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]furan-2-carboxamide
CID 7611111
N-[1-(methoxyamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 51279310
N-[(2S)-3-methyl-1-oxo-1-[2-(quinoline-2-carbonyl)hydrazinyl]butan-2-yl]furan-2-carboxamide
CID 35069976
4-tert-butyl-N-[(2S)-1-[2-(furan-2-carbonyl)hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9366689
N-[1-(3-hydroxyanilino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 78783328
N-[(2S)-1-[2-[(2S)-2-(4-fluorophenoxy)propanoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9159876
N-[(2S)-1-[4-(cyanomethyl)anilino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9259995
N-[1-(1-hydroxybutan-2-ylamino)-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 110878208
N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]furan-2-carboxamide
CID 9210434

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide (CID 102556212) is N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide is C=CCNC(=S)NNC(=O)C(NC(=O)c1ccco1)C(C)C.
What is the InChIKey of N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide?
The InChIKey is XCVMHXZBBVEJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3S/c1-4-7-15-14(22)18-17-13(20)11(9(2)3)16-12(19)10-6-5-8-21-10/h4-6,8-9,11H,1,7H2,2-3H3,(H,16,19)(H,17,20)(H2,15,18,22).
What are the key properties of N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide?
N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide has a molecular weight of 324.41 g/mol, XLogP of 0.72, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-1-oxo-1-[2-(prop-2-enylcarbamothioyl)hydrazinyl]butan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 102556212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).